N-methyl-4-nitro-4-phenylpentan-1-amine

C12H18N2O2 — CID 87561986

IUPACN-methyl-4-nitro-4-phenylpentan-1-amine
SMILESCNCCCC(C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-12(14(15)16,9-6-10-13-2)11-7-4-3-5-8-11/h3-5,7-8,13H,6,9-10H2,1-2H3
InChIKeyKJNIYXUWYABZSR-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.18
Rot. Bonds6

About N-methyl-4-nitro-4-phenylpentan-1-amine

N-methyl-4-nitro-4-phenylpentan-1-amine (PubChem CID 87561986) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-methyl-4-nitro-4-phenylpentan-1-amine.

Molecular Properties

Compound NameN-methyl-4-nitro-4-phenylpentan-1-amine
PubChem CID87561986
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-methyl-4-nitro-4-phenylpentan-1-amine
SMILESCNCCCC(C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-12(14(15)16,9-6-10-13-2)11-7-4-3-5-8-11/h3-5,7-8,13H,6,9-10H2,1-2H3
InChIKeyKJNIYXUWYABZSR-UHFFFAOYSA-N
XLogP2.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
3-fluoro-N-methyl-3-phenylbutan-1-amine
CID 105439612
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
4-(methylamino)-N-(3-methyl-3-phenylbutan-2-yl)butanamide;hydrochloride
CID 119765445
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
1,1,2-trinitroethylbenzene
CID 18981522
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840
formaldehyde;2-methyl-5-(methylamino)-2-(phenylmethoxymethyl)pentan-1-ol
CID 178018930
N,7-dimethyl-3-methylidene-7-phenyloctan-1-amine;propane
CID 142053880
2-nitro-1-phenylpropane-1,1-diol
CID 67839406

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-4-phenylpentan-1-amine?
The IUPAC name of N-methyl-4-nitro-4-phenylpentan-1-amine (CID 87561986) is N-methyl-4-nitro-4-phenylpentan-1-amine.
What is the SMILES notation for N-methyl-4-nitro-4-phenylpentan-1-amine?
The canonical SMILES for N-methyl-4-nitro-4-phenylpentan-1-amine is CNCCCC(C)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-4-phenylpentan-1-amine?
The InChIKey is KJNIYXUWYABZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(14(15)16,9-6-10-13-2)11-7-4-3-5-8-11/h3-5,7-8,13H,6,9-10H2,1-2H3.
What are the key properties of N-methyl-4-nitro-4-phenylpentan-1-amine?
N-methyl-4-nitro-4-phenylpentan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-4-phenylpentan-1-amine is sourced from PubChem (CID 87561986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).