2-methyl-1-(3-nitrophenyl)pentan-1-amine

C12H18N2O2 — CID 107886414

IUPAC2-methyl-1-(3-nitrophenyl)pentan-1-amine
SMILESCCCC(C)C(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-9(2)12(13)10-6-4-7-11(8-10)14(15)16/h4,6-9,12H,3,5,13H2,1-2H3
InChIKeyRQCZXCDSKWZQOK-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.03
Rot. Bonds5

About 2-methyl-1-(3-nitrophenyl)pentan-1-amine

2-methyl-1-(3-nitrophenyl)pentan-1-amine (PubChem CID 107886414) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-1-(3-nitrophenyl)pentan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(3-nitrophenyl)pentan-1-amine
PubChem CID107886414
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-1-(3-nitrophenyl)pentan-1-amine
SMILESCCCC(C)C(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-9(2)12(13)10-6-4-7-11(8-10)14(15)16/h4,6-9,12H,3,5,13H2,1-2H3
InChIKeyRQCZXCDSKWZQOK-UHFFFAOYSA-N
XLogP3.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-(3-nitrophenyl)pentanamide
CID 142403572
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitrophenyl)pentan-1-amine?
The IUPAC name of 2-methyl-1-(3-nitrophenyl)pentan-1-amine (CID 107886414) is 2-methyl-1-(3-nitrophenyl)pentan-1-amine.
What is the SMILES notation for 2-methyl-1-(3-nitrophenyl)pentan-1-amine?
The canonical SMILES for 2-methyl-1-(3-nitrophenyl)pentan-1-amine is CCCC(C)C(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-nitrophenyl)pentan-1-amine?
The InChIKey is RQCZXCDSKWZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-9(2)12(13)10-6-4-7-11(8-10)14(15)16/h4,6-9,12H,3,5,13H2,1-2H3.
What are the key properties of 2-methyl-1-(3-nitrophenyl)pentan-1-amine?
2-methyl-1-(3-nitrophenyl)pentan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitrophenyl)pentan-1-amine is sourced from PubChem (CID 107886414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).