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

C16H27ClN2 — CID 62412616

IUPAC4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H27ClN2/c1-4-11-18-12-7-8-14(2)19(3)13-15-9-5-6-10-16(15)17/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3
InChIKeyZHJAAJFPFRSZEB-UHFFFAOYSA-N
MW282.86 g/mol
LogP3.94
Rot. Bonds9

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

4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (PubChem CID 62412616) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
PubChem CID62412616
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H27ClN2/c1-4-11-18-12-7-8-14(2)19(3)13-15-9-5-6-10-16(15)17/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3
InChIKeyZHJAAJFPFRSZEB-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 53.94
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-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 62411724
1-N,4-N-dimethyl-4-N-[(2-methylphenyl)methyl]pentane-1,4-diamine
CID 62462960
4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62985786
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568215
1-[(2-chlorophenyl)methyl-methylamino]-3-(propylamino)propan-2-ol
CID 61416953
2-N-[(2-chlorophenyl)methyl]-1-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 62411722
4-N-[(2-fluorophenyl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
CID 62437144
N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylpentan-2-amine
CID 115463757
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62430100
N'-[(2-chlorophenyl)methyl]-N-ethyl-N'-methylpentane-1,5-diamine
CID 62412963
2-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-2-N-methylpropane-1,2-diamine
CID 55087963
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (CID 62412616) is 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is CCCNCCCC(C)N(C)Cc1ccccc1Cl.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The InChIKey is ZHJAAJFPFRSZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-4-11-18-12-7-8-14(2)19(3)13-15-9-5-6-10-16(15)17/h5-6,9-10,14,18H,4,7-8,11-13H2,1-3H3.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine has a molecular weight of 282.86 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is sourced from PubChem (CID 62412616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).