1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine

C30H40ClNO3 — CID 54855639

IUPAC1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine
SMILESCCCCCCCCCCOc1ccc2ccccc2c1CNCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C30H40ClNO3/c1-4-5-6-7-8-9-10-13-18-35-28-17-16-23-14-11-12-15-25(23)26(28)22-32-21-24-19-29(33-2)30(34-3)20-27(24)31/h11-12,14-17,19-20,32H,4-10,13,18,21-22H2,1-3H3
InChIKeyVIRWOPIXZCENKZ-UHFFFAOYSA-N
MW498.11 g/mol
LogP8.32
Rot. Bonds16

About 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine

1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine (PubChem CID 54855639) has the molecular formula C30H40ClNO3 and a molecular weight of 498.11 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine
PubChem CID54855639
Molecular FormulaC30H40ClNO3
Molecular Weight498.11 g/mol
Exact Mass497.27
IUPAC Name1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine
SMILESCCCCCCCCCCOc1ccc2ccccc2c1CNCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C30H40ClNO3/c1-4-5-6-7-8-9-10-13-18-35-28-17-16-23-14-11-12-15-25(23)26(28)22-32-21-24-19-29(33-2)30(34-3)20-27(24)31/h11-12,14-17,19-20,32H,4-10,13,18,21-22H2,1-3H3
InChIKeyVIRWOPIXZCENKZ-UHFFFAOYSA-N
XLogP8.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-decoxyphenyl)methanamine
CID 54855675
1-(2-chloro-4,5-dimethoxyphenyl)-N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]methanamine
CID 54855712
N-[(2-octoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54803978
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
1-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]methanamine
CID 54849395
N-[(2-hexoxynaphthalen-1-yl)methyl]prop-2-en-1-amine
CID 54849892
N-[(2-butoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54804070
1-(4-fluorophenyl)-N-[(2-pentoxynaphthalen-1-yl)methyl]methanamine
CID 54803956
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]heptan-1-amine;hydrochloride
CID 17291175
1-(chloromethyl)-2-heptoxynaphthalene
CID 43505662
N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine
CID 54849942
N-[(2-hexoxynaphthalen-1-yl)methyl]propan-2-amine
CID 54849913

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine (CID 54855639) is 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine is CCCCCCCCCCOc1ccc2ccccc2c1CNCc1cc(OC)c(OC)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine?
The InChIKey is VIRWOPIXZCENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClNO3/c1-4-5-6-7-8-9-10-13-18-35-28-17-16-23-14-11-12-15-25(23)26(28)22-32-21-24-19-29(33-2)30(34-3)20-27(24)31/h11-12,14-17,19-20,32H,4-10,13,18,21-22H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine?
1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine has a molecular weight of 498.11 g/mol, XLogP of 8.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethoxyphenyl)-N-[(2-decoxynaphthalen-1-yl)methyl]methanamine is sourced from PubChem (CID 54855639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).