1-(4-nitrophenyl)hexan-1-amine

C12H18N2O2 — CID 139623106

IUPAC1-(4-nitrophenyl)hexan-1-amine
SMILESCCCCCC(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-5-12(13)10-6-8-11(9-7-10)14(15)16/h6-9,12H,2-5,13H2,1H3
InChIKeyXTCNOULKWVVCHT-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-nitrophenyl)hexan-1-amine

1-(4-nitrophenyl)hexan-1-amine (PubChem CID 139623106) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)hexan-1-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)hexan-1-amine
PubChem CID139623106
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(4-nitrophenyl)hexan-1-amine
SMILESCCCCCC(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-5-12(13)10-6-8-11(9-7-10)14(15)16/h6-9,12H,2-5,13H2,1H3
InChIKeyXTCNOULKWVVCHT-UHFFFAOYSA-N
XLogP3.17
TPSA69.16 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 ≤ 53.17
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

(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
2-(4-nitrophenyl)heptanoic acid
CID 18177956
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
1-hexan-2-yl-4-nitrobenzene
CID 57119541
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
4-(1-aminooctyl)aniline
CID 137458153
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
1-(3-nitrophenyl)butan-1-amine
CID 43200371

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)hexan-1-amine?
The IUPAC name of 1-(4-nitrophenyl)hexan-1-amine (CID 139623106) is 1-(4-nitrophenyl)hexan-1-amine.
What is the SMILES notation for 1-(4-nitrophenyl)hexan-1-amine?
The canonical SMILES for 1-(4-nitrophenyl)hexan-1-amine is CCCCCC(N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)hexan-1-amine?
The InChIKey is XTCNOULKWVVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-4-5-12(13)10-6-8-11(9-7-10)14(15)16/h6-9,12H,2-5,13H2,1H3.
What are the key properties of 1-(4-nitrophenyl)hexan-1-amine?
1-(4-nitrophenyl)hexan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)hexan-1-amine is sourced from PubChem (CID 139623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).