N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine

C17H24ClNO2 — CID 104665073

IUPACN-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESC#CCCCOc1c(CNC(C)(C)C)cc(Cl)cc1OC
InChIInChI=1S/C17H24ClNO2/c1-6-7-8-9-21-16-13(12-19-17(2,3)4)10-14(18)11-15(16)20-5/h1,10-11,19H,7-9,12H2,2-5H3
InChIKeyHHEJDAPLGBWMNN-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.03
Rot. Bonds7

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

N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 104665073) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID104665073
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC NameN-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESC#CCCCOc1c(CNC(C)(C)C)cc(Cl)cc1OC
InChIInChI=1S/C17H24ClNO2/c1-6-7-8-9-21-16-13(12-19-17(2,3)4)10-14(18)11-15(16)20-5/h1,10-11,19H,7-9,12H2,2-5H3
InChIKeyHHEJDAPLGBWMNN-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(3-fluoropropoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665060
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074189
N-[[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665044
2-[2-[(tert-butylamino)methyl]-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104665072
4-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butan-1-ol
CID 63057974
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
N-[[5-chloro-3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032941
4-chloro-2-methoxy-6-[(2-methylbut-3-yn-2-ylamino)methyl]phenol
CID 113438659
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine (CID 104665073) is N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine is C#CCCCOc1c(CNC(C)(C)C)cc(Cl)cc1OC.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is HHEJDAPLGBWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-6-7-8-9-21-16-13(12-19-17(2,3)4)10-14(18)11-15(16)20-5/h1,10-11,19H,7-9,12H2,2-5H3.
What are the key properties of N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 309.84 g/mol, XLogP of 4.03, 7 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-ynoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104665073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).