1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine

C16H19N3O2 — CID 23129118

IUPAC1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
SMILESCC(N)C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O2/c1-12(17)16(18-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)19(20)21/h2-10,12,16,18H,11,17H2,1H3
InChIKeySHMUWJIPCDRBFD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.77
Rot. Bonds6

About 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine

1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine (PubChem CID 23129118) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
PubChem CID23129118
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
SMILESCC(N)C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O2/c1-12(17)16(18-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)19(20)21/h2-10,12,16,18H,11,17H2,1H3
InChIKeySHMUWJIPCDRBFD-UHFFFAOYSA-N
XLogP2.77
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.77
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

(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
(4-nitrophenyl)-phenylmethanamine
CID 19975165
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine (CID 23129118) is 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine is CC(N)C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine?
The InChIKey is SHMUWJIPCDRBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(17)16(18-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)19(20)21/h2-10,12,16,18H,11,17H2,1H3.
What are the key properties of 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine?
1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine has a molecular weight of 285.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 23129118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).