N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine

C23H32ClNO5 — CID 54855275

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine
SMILESCOc1cc(Cl)c(CNCc2cc(OC)c(OCCC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H32ClNO5/c1-15(2)7-8-30-23-21(28-5)9-16(10-22(23)29-6)13-25-14-17-11-19(26-3)20(27-4)12-18(17)24/h9-12,15,25H,7-8,13-14H2,1-6H3
InChIKeyJRBSAIYYNIPATO-UHFFFAOYSA-N
MW437.96 g/mol
LogP5.09
Rot. Bonds12

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine (PubChem CID 54855275) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine
PubChem CID54855275
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine
SMILESCOc1cc(Cl)c(CNCc2cc(OC)c(OCCC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H32ClNO5/c1-15(2)7-8-30-23-21(28-5)9-16(10-22(23)29-6)13-25-14-17-11-19(26-3)20(27-4)12-18(17)24/h9-12,15,25H,7-8,13-14H2,1-6H3
InChIKeyJRBSAIYYNIPATO-UHFFFAOYSA-N
XLogP5.09
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.96
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[2-(2-methylpropoxy)phenyl]methanamine
CID 54855372
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66530872
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methoxyethoxy)phenyl]methanamine
CID 54855853
1-(2-chloro-4,5-dimethoxyphenyl)-N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]methanamine
CID 54855712

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine (CID 54855275) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine is COc1cc(Cl)c(CNCc2cc(OC)c(OCCC(C)C)c(OC)c2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine?
The InChIKey is JRBSAIYYNIPATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO5/c1-15(2)7-8-30-23-21(28-5)9-16(10-22(23)29-6)13-25-14-17-11-19(26-3)20(27-4)12-18(17)24/h9-12,15,25H,7-8,13-14H2,1-6H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine has a molecular weight of 437.96 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methanamine is sourced from PubChem (CID 54855275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).