N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine

C15H25ClN2 — CID 62554855

IUPACN'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCNCCN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H25ClN2/c1-13(2)7-8-17-9-10-18(3)12-14-5-4-6-15(16)11-14/h4-6,11,13,17H,7-10,12H2,1-3H3
InChIKeyRYBCEIFSNJWSGV-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.41
Rot. Bonds8

About N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine

N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 62554855) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID62554855
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC NameN'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCNCCN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H25ClN2/c1-13(2)7-8-17-9-10-18(3)12-14-5-4-6-15(16)11-14/h4-6,11,13,17H,7-10,12H2,1-3H3
InChIKeyRYBCEIFSNJWSGV-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.41
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-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206859
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
N-[2-[(3-chlorophenyl)methoxy]ethyl]-3-methylbutan-1-amine
CID 65125757
N'-[(3-chlorophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 62428888
N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62418448
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62553778
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
N'-[(3,4-dichlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62591895

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 62554855) is N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine is CC(C)CCNCCN(C)Cc1cccc(Cl)c1.
What is the InChIKey of N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is RYBCEIFSNJWSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-13(2)7-8-17-9-10-18(3)12-14-5-4-6-15(16)11-14/h4-6,11,13,17H,7-10,12H2,1-3H3.
What are the key properties of N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 268.83 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 62554855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).