N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine

C25H37ClN2O — CID 17214610

IUPACN',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H37ClN2O/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-23-19-24(26)13-14-25(23)29-21-22-11-8-7-9-12-22/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3
InChIKeyKMJIARXYHOHMEZ-UHFFFAOYSA-N
MW417.04 g/mol
LogP6.30
Rot. Bonds15

About N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine

N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 17214610) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID17214610
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC NameN',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H37ClN2O/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-23-19-24(26)13-14-25(23)29-21-22-11-8-7-9-12-22/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3
InChIKeyKMJIARXYHOHMEZ-UHFFFAOYSA-N
XLogP6.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine 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'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215547
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
CID 4716941
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214711
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-chloro-2-(phenylmethoxymethoxy)phenyl]methyl]ethanamine
CID 102939430
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine (CID 17214610) is N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is KMJIARXYHOHMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-23-19-24(26)13-14-25(23)29-21-22-11-8-7-9-12-22/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3.
What are the key properties of N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 417.04 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 17214610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).