N-[(3-nitrophenyl)methyl]pentan-2-amine

C12H18N2O2 — CID 43179524

IUPACN-[(3-nitrophenyl)methyl]pentan-2-amine
SMILESCCCC(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-10(2)13-9-11-6-4-7-12(8-11)14(15)16/h4,6-8,10,13H,3,5,9H2,1-2H3
InChIKeyOVNOYNOJZPDXIO-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.87
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]pentan-2-amine

N-[(3-nitrophenyl)methyl]pentan-2-amine (PubChem CID 43179524) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]pentan-2-amine
PubChem CID43179524
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-[(3-nitrophenyl)methyl]pentan-2-amine
SMILESCCCC(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2/c1-3-5-10(2)13-9-11-6-4-7-12(8-11)14(15)16/h4,6-8,10,13H,3,5,9H2,1-2H3
InChIKeyOVNOYNOJZPDXIO-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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

2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]pentan-2-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]pentan-2-amine (CID 43179524) is N-[(3-nitrophenyl)methyl]pentan-2-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]pentan-2-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]pentan-2-amine is CCCC(C)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]pentan-2-amine?
The InChIKey is OVNOYNOJZPDXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-10(2)13-9-11-6-4-7-12(8-11)14(15)16/h4,6-8,10,13H,3,5,9H2,1-2H3.
What are the key properties of N-[(3-nitrophenyl)methyl]pentan-2-amine?
N-[(3-nitrophenyl)methyl]pentan-2-amine has a molecular weight of 222.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 43179524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).