1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine

C18H31ClN2 — CID 106868427

IUPAC1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1ccc(C)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-18(7-2,21(8-3)9-4)17(20)13-15-11-10-14(5)12-16(15)19/h10-12,17H,6-9,13,20H2,1-5H3
InChIKeyKCYLFQOKNNNCLR-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.42
Rot. Bonds8

About 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine

1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine (PubChem CID 106868427) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
PubChem CID106868427
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1ccc(C)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-18(7-2,21(8-3)9-4)17(20)13-15-11-10-14(5)12-16(15)19/h10-12,17H,6-9,13,20H2,1-5H3
InChIKeyKCYLFQOKNNNCLR-UHFFFAOYSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-methylphenyl)-3,3-dimethylpentan-2-amine
CID 106866597
3-N,3-N,3-triethyl-1-(3-methylphenyl)pentane-2,3-diamine
CID 79067400
1-(3-chloro-2-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 102857727
1-(5-chlorothiophen-2-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79062445
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 103040222
4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline
CID 106867526
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
CID 106867257
1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
CID 106867008
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106866944

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine (CID 106868427) is 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine is CCN(CC)C(CC)(CC)C(N)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The InChIKey is KCYLFQOKNNNCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-18(7-2,21(8-3)9-4)17(20)13-15-11-10-14(5)12-16(15)19/h10-12,17H,6-9,13,20H2,1-5H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine is sourced from PubChem (CID 106868427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).