N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine

C16H24ClNO2 — CID 104664905

IUPACN-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCCOc1c(CNC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-5-6-7-8-20-16-13(11-18-12(2)3)9-14(17)10-15(16)19-4/h5,9-10,12,18H,1,6-8,11H2,2-4H3
InChIKeyGHBVRNCUJVGDTO-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.19
Rot. Bonds9

About N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine

N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine (PubChem CID 104664905) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
PubChem CID104664905
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCCOc1c(CNC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-5-6-7-8-20-16-13(11-18-12(2)3)9-14(17)10-15(16)19-4/h5,9-10,12,18H,1,6-8,11H2,2-4H3
InChIKeyGHBVRNCUJVGDTO-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 104664877
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
N-[(3,5-difluoro-4-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 79892106
1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664390
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine (CID 104664905) is N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine is C=CCCCOc1c(CNC(C)C)cc(Cl)cc1OC.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine?
The InChIKey is GHBVRNCUJVGDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-6-7-8-20-16-13(11-18-12(2)3)9-14(17)10-15(16)19-4/h5,9-10,12,18H,1,6-8,11H2,2-4H3.
What are the key properties of N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine?
N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine has a molecular weight of 297.83 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 104664905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).