N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine

C15H23ClN2O2 — CID 63481397

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-4-5-6-9-17(12(2)3)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeySSMZLINMBQVQQW-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.65
Rot. Bonds8

About N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine

N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine (PubChem CID 63481397) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
PubChem CID63481397
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-4-5-6-9-17(12(2)3)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeySSMZLINMBQVQQW-UHFFFAOYSA-N
XLogP4.65
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.65
H-Bond Donors ≤ 50
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

N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974069
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
CID 62208237

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine (CID 63481397) is N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine is CCCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The InChIKey is SSMZLINMBQVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-4-5-6-9-17(12(2)3)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine has a molecular weight of 298.81 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 63481397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).