1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine

C13H19ClN2O2 — CID 79580923

IUPAC1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
SMILESCCC(NC)C(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-12(15-3)9(2)7-10-8-11(14)5-6-13(10)16(17)18/h5-6,8-9,12,15H,4,7H2,1-3H3
InChIKeyWEBBWQADKWPBFY-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.42
Rot. Bonds6

About 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine

1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine (PubChem CID 79580923) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
PubChem CID79580923
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
SMILESCCC(NC)C(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-12(15-3)9(2)7-10-8-11(14)5-6-13(10)16(17)18/h5-6,8-9,12,15H,4,7H2,1-3H3
InChIKeyWEBBWQADKWPBFY-UHFFFAOYSA-N
XLogP3.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.42
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

N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
CID 115472081
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine (CID 79580923) is 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine is CCC(NC)C(C)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine?
The InChIKey is WEBBWQADKWPBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-12(15-3)9(2)7-10-8-11(14)5-6-13(10)16(17)18/h5-6,8-9,12,15H,4,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine?
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine has a molecular weight of 270.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine is sourced from PubChem (CID 79580923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).