N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

C27H44Cl2N2 — CID 70496478

IUPACN-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
SMILESCCCCNCC(CCCN(C)CCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl
InChIInChI=1S/C27H42N2.2ClH/c1-5-6-20-28-23-27(24(2)3,26-16-11-8-12-17-26)19-13-21-29(4)22-18-25-14-9-7-10-15-25;;/h7-12,14-17,24,28H,5-6,13,18-23H2,1-4H3;2*1H
InChIKeyGZQHZOJWCYBDOA-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.77
Rot. Bonds14

About N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (PubChem CID 70496478) has the molecular formula C27H44Cl2N2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound NameN-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
PubChem CID70496478
Molecular FormulaC27H44Cl2N2
Molecular Weight467.57 g/mol
Exact Mass466.29
IUPAC NameN-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
SMILESCCCCNCC(CCCN(C)CCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl
InChIInChI=1S/C27H42N2.2ClH/c1-5-6-20-28-23-27(24(2)3,26-16-11-8-12-17-26)19-13-21-29(4)22-18-25-14-9-7-10-15-25;;/h7-12,14-17,24,28H,5-6,13,18-23H2,1-4H3;2*1H
InChIKeyGZQHZOJWCYBDOA-UHFFFAOYSA-N
XLogP6.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(2-methylpropyl)-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70500954
N-butan-2-yl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70496642
N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535827
N,N,N',2-tetramethyl-2-phenyl-N'-(2-phenylethyl)pentane-1,5-diamine
CID 70495377
N'-methyl-N-(2-methylpropyl)-N'-(2-phenylethyl)pentane-1,5-diamine
CID 65486366
1-N-methyl-1-N-(2-phenylethyl)-4-N-propylpentane-1,4-diamine
CID 65486070
N'-methyl-N'-(2-phenylethyl)-N-propan-2-ylbutane-1,4-diamine
CID 65486365
N-methyl-N-(3-phenylpropyl)decan-1-amine;hydrochloride
CID 174059369
N-(2-methoxyethyl)-N'-methyl-N'-(2-phenylethyl)propane-1,3-diamine
CID 65486266
N-butan-2-yl-N'-methyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 65487888
2-methyl-3-[methyl(2-phenylethyl)amino]-2-phenylpropan-1-ol
CID 65485963
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The IUPAC name of N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (CID 70496478) is N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The canonical SMILES for N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is CCCCNCC(CCCN(C)CCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl.
What is the InChIKey of N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The InChIKey is GZQHZOJWCYBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2.2ClH/c1-5-6-20-28-23-27(24(2)3,26-16-11-8-12-17-26)19-13-21-29(4)22-18-25-14-9-7-10-15-25;;/h7-12,14-17,24,28H,5-6,13,18-23H2,1-4H3;2*1H.
What are the key properties of N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride has a molecular weight of 467.57 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-methyl-2-phenyl-N'-(2-phenylethyl)-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 70496478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).