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

C17H29ClN2 — CID 62985786

IUPAC4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-5-12-19-13-6-7-14(2)20(4)15(3)16-8-10-17(18)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyCSLXMHFHIUEKBL-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.50
Rot. Bonds9

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

4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (PubChem CID 62985786) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
PubChem CID62985786
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN2/c1-5-12-19-13-6-7-14(2)20(4)15(3)16-8-10-17(18)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyCSLXMHFHIUEKBL-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

2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63501756
4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
CID 62984747
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62984553
3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
CID 62985090
4-N-[1-(3-chlorophenyl)ethyl]-1-N,4-N-dimethylpentane-1,4-diamine
CID 55142410
N'-[1-(4-chlorophenyl)ethyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62983848
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethyl-N'-propylpropane-1,3-diamine
CID 62984708
4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62412616
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63501755
3-[1-(4-chlorophenyl)ethyl-methylamino]butanehydrazide
CID 55215005
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058
3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81012189

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The IUPAC name of 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (CID 62985786) is 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The canonical SMILES for 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is CCCNCCCC(C)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The InChIKey is CSLXMHFHIUEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-5-12-19-13-6-7-14(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 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-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 4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is sourced from PubChem (CID 62985786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).