N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine

C15H16ClN3O2 — CID 80505446

IUPACN'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESNC(CCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H16ClN3O2/c16-13-10-12(19(20)21)6-7-15(13)18-9-8-14(17)11-4-2-1-3-5-11/h1-7,10,14,18H,8-9,17H2
InChIKeyCECSZZUGNDXFBX-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.75
Rot. Bonds6

About N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine

N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine (PubChem CID 80505446) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
PubChem CID80505446
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESNC(CCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H16ClN3O2/c16-13-10-12(19(20)21)6-7-15(13)18-9-8-14(17)11-4-2-1-3-5-11/h1-7,10,14,18H,8-9,17H2
InChIKeyCECSZZUGNDXFBX-UHFFFAOYSA-N
XLogP3.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505167
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine (CID 80505446) is N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine is NC(CCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine?
The InChIKey is CECSZZUGNDXFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-13-10-12(19(20)21)6-7-15(13)18-9-8-14(17)11-4-2-1-3-5-11/h1-7,10,14,18H,8-9,17H2.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine?
N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 80505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).