N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine

C15H23ClN2O2 — CID 63491389

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-14(2,3)10-15(4,5)17-9-11-6-7-12(18(19)20)8-13(11)16/h6-8,17H,9-10H2,1-5H3
InChIKeyXCAHTTGVDJZONR-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.55
Rot. Bonds5

About N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 63491389) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID63491389
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-14(2,3)10-15(4,5)17-9-11-6-7-12(18(19)20)8-13(11)16/h6-8,17H,9-10H2,1-5H3
InChIKeyXCAHTTGVDJZONR-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.55
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

3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine (CID 63491389) is N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is XCAHTTGVDJZONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-14(2,3)10-15(4,5)17-9-11-6-7-12(18(19)20)8-13(11)16/h6-8,17H,9-10H2,1-5H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 298.81 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 63491389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).