1-N'-(4-chlorophenyl)propane-1,1-diamine

C9H13ClN2 — CID 70466572

IUPAC1-N'-(4-chlorophenyl)propane-1,1-diamine
SMILESCCC(N)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H13ClN2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6,9,12H,2,11H2,1H3
InChIKeyDRUJYVHNZYDYIA-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.45
Rot. Bonds3

About 1-N'-(4-chlorophenyl)propane-1,1-diamine

1-N'-(4-chlorophenyl)propane-1,1-diamine (PubChem CID 70466572) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 1-N'-(4-chlorophenyl)propane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(4-chlorophenyl)propane-1,1-diamine
PubChem CID70466572
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name1-N'-(4-chlorophenyl)propane-1,1-diamine
SMILESCCC(N)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H13ClN2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6,9,12H,2,11H2,1H3
InChIKeyDRUJYVHNZYDYIA-UHFFFAOYSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670
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2-N-(4-chlorophenyl)propane-1,2-diamine
CID 55267436
4-chloro-N-(5-methylheptan-3-yl)aniline
CID 43109712
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
(2S)-2-(4-chloroanilino)propan-1-ol
CID 66929513
[4-[1-(4-chlorophenyl)propylamino]phenyl]urea
CID 43745000
1-N'-(4-methylphenyl)butane-1,1-diamine
CID 143703381
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
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(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-chlorophenyl)propane-1,1-diamine?
The IUPAC name of 1-N'-(4-chlorophenyl)propane-1,1-diamine (CID 70466572) is 1-N'-(4-chlorophenyl)propane-1,1-diamine.
What is the SMILES notation for 1-N'-(4-chlorophenyl)propane-1,1-diamine?
The canonical SMILES for 1-N'-(4-chlorophenyl)propane-1,1-diamine is CCC(N)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-N'-(4-chlorophenyl)propane-1,1-diamine?
The InChIKey is DRUJYVHNZYDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6,9,12H,2,11H2,1H3.
What are the key properties of 1-N'-(4-chlorophenyl)propane-1,1-diamine?
1-N'-(4-chlorophenyl)propane-1,1-diamine has a molecular weight of 184.67 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-chlorophenyl)propane-1,1-diamine is sourced from PubChem (CID 70466572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).