N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

C15H23ClN2O2 — CID 63479530

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(C)C
InChIInChI=1S/C15H23ClN2O2/c1-11(2)8-17(9-12(3)4)10-13-7-14(18(19)20)5-6-15(13)16/h5-7,11-12H,8-10H2,1-4H3
InChIKeyHLGQJZWCLJEMNQ-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.36
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 63479530) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID63479530
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(C)C
InChIInChI=1S/C15H23ClN2O2/c1-11(2)8-17(9-12(3)4)10-13-7-14(18(19)20)5-6-15(13)16/h5-7,11-12H,8-10H2,1-4H3
InChIKeyHLGQJZWCLJEMNQ-UHFFFAOYSA-N
XLogP4.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
CID 119696303

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 63479530) is N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(C)C.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is HLGQJZWCLJEMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-11(2)8-17(9-12(3)4)10-13-7-14(18(19)20)5-6-15(13)16/h5-7,11-12H,8-10H2,1-4H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 298.81 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 63479530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).