4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine

C42H73ClN4O — CID 165125600

IUPAC4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine
SMILESCC.CC/C=C\C(C)CC.CCCNCCC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C(=N/[H])C(C)CC)cn1
InChIInChI=1S/C16H23N3.C10H13ClO.C8H16.C6H15N.C2H6/c1-6-11(4)16(18)14-9-19-15(7-12(14)5)13(8-17)10(2)3;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8(3)5-2;1-3-5-7-6-4-2;1-2/h7-9,11,17-18H,6H2,1-5H3;5-7H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/b17-8+,18-16+;;7-6-;;
InChIKeyGUQIAFDJGUGYLK-IBCYDVHDSA-N
MW685.53 g/mol
LogP12.97
Rot. Bonds15

About 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine

4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine (PubChem CID 165125600) has the molecular formula C42H73ClN4O and a molecular weight of 685.53 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine
PubChem CID165125600
Molecular FormulaC42H73ClN4O
Molecular Weight685.53 g/mol
Exact Mass684.55
IUPAC Name4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine
SMILESCC.CC/C=C\C(C)CC.CCCNCCC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C(=N/[H])C(C)CC)cn1
InChIInChI=1S/C16H23N3.C10H13ClO.C8H16.C6H15N.C2H6/c1-6-11(4)16(18)14-9-19-15(7-12(14)5)13(8-17)10(2)3;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8(3)5-2;1-3-5-7-6-4-2;1-2/h7-9,11,17-18H,6H2,1-5H3;5-7H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/b17-8+,18-16+;;7-6-;;
InChIKeyGUQIAFDJGUGYLK-IBCYDVHDSA-N
XLogP12.97
TPSA81.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.53
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-methoxy-2-propylbenzene;1-(6-chloro-4-methyl-3-pyridinyl)-2-methylpropan-1-imine
CID 165125638
4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne
CID 165125668
4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne
CID 165125692
3-imino-3-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]propanenitrile
CID 165125795
3-[(5-chloro-2-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657180
1-(5-chloro-2-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 63400119
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
CID 115199496
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
6-(5-chloro-2-methoxyphenyl)-N-ethylhexan-1-amine
CID 104544671
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188
4-chloro-2-(3-chlorohexyl)-1-methoxybenzene
CID 63460736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine?
The IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine (CID 165125600) is 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine.
What is the SMILES notation for 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine?
The canonical SMILES for 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine is CC.CC/C=C\C(C)CC.CCCNCCC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C(=N/[H])C(C)CC)cn1.
What is the InChIKey of 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine?
The InChIKey is GUQIAFDJGUGYLK-IBCYDVHDSA-N. The full InChI is InChI=1S/C16H23N3.C10H13ClO.C8H16.C6H15N.C2H6/c1-6-11(4)16(18)14-9-19-15(7-12(14)5)13(8-17)10(2)3;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8(3)5-2;1-3-5-7-6-4-2;1-2/h7-9,11,17-18H,6H2,1-5H3;5-7H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/b17-8+,18-16+;;7-6-;;.
What are the key properties of 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine?
4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine has a molecular weight of 685.53 g/mol, XLogP of 12.97, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine is sourced from PubChem (CID 165125600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).