2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine

C17H29ClN2 — CID 63501756

IUPAC2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
SMILESCCCCCNCC(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-5-6-7-12-19-13-14(2)20(4)15(3)16-8-10-17(18)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyAHHIWWSRRUWMKX-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.50
Rot. Bonds9

About 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine

2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine (PubChem CID 63501756) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
PubChem CID63501756
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
SMILESCCCCCNCC(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-5-6-7-12-19-13-14(2)20(4)15(3)16-8-10-17(18)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyAHHIWWSRRUWMKX-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.50
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

4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62985786
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62984553
1-(4-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
CID 110827055
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63501755
N'-[1-(4-chlorophenyl)ethyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62983848
2-(4-chlorophenyl)-N-propyloctan-1-amine
CID 79437453
2-(4-chlorophenyl)-N-propylnonan-1-amine
CID 79438605
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
2-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopentyl-2-N-methylpropane-1,2-diamine
CID 62984217
4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
CID 62984747
3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81012189
3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
CID 62985090

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine?
The IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine (CID 63501756) is 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine?
The canonical SMILES for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine is CCCCCNCC(C)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine?
The InChIKey is AHHIWWSRRUWMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-5-6-7-12-19-13-14(2)20(4)15(3)16-8-10-17(18)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3.
What are the key properties of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine?
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine is sourced from PubChem (CID 63501756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).