2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine

C14H23ClN2 — CID 83937341

IUPAC2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H23ClN2/c1-3-12(7-11(8-16)9-17)13-4-5-14(15)10(2)6-13/h4-6,11-12H,3,7-9,16-17H2,1-2H3
InChIKeyBSLXMNHZBBCYQH-UHFFFAOYSA-N
MW254.80 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine

2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine (PubChem CID 83937341) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
PubChem CID83937341
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H23ClN2/c1-3-12(7-11(8-16)9-17)13-4-5-14(15)10(2)6-13/h4-6,11-12H,3,7-9,16-17H2,1-2H3
InChIKeyBSLXMNHZBBCYQH-UHFFFAOYSA-N
XLogP3.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
CID 83931457
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
2-[2-(2-chlorophenyl)butyl]propane-1,3-diamine
CID 83924194
2-(aminomethyl)-4-(2-chloro-4,5-dimethylphenyl)hexan-1-ol
CID 83931462
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol
CID 83936364
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
1-(4-chloro-3-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 105028203
(1S)-1-(4-chloro-3-methylphenyl)pentan-1-amine
CID 171231485
5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine
CID 58374530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine (CID 83937341) is 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine is CCC(CC(CN)CN)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine?
The InChIKey is BSLXMNHZBBCYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-3-12(7-11(8-16)9-17)13-4-5-14(15)10(2)6-13/h4-6,11-12H,3,7-9,16-17H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine?
2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine has a molecular weight of 254.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83937341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).