N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine

C16H25ClN2O2 — CID 107815056

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25ClN2O2/c1-13(2)7-5-3-4-6-10-18-12-14-8-9-15(17)11-16(14)19(20)21/h8-9,11,13,18H,3-7,10,12H2,1-2H3
InChIKeyBFYLKSOOESSMAT-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.94
Rot. Bonds10

About N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine

N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine (PubChem CID 107815056) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
PubChem CID107815056
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25ClN2O2/c1-13(2)7-5-3-4-6-10-18-12-14-8-9-15(17)11-16(14)19(20)21/h8-9,11,13,18H,3-7,10,12H2,1-2H3
InChIKeyBFYLKSOOESSMAT-UHFFFAOYSA-N
XLogP4.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine (CID 107815056) is N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine is CC(C)CCCCCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine?
The InChIKey is BFYLKSOOESSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-13(2)7-5-3-4-6-10-18-12-14-8-9-15(17)11-16(14)19(20)21/h8-9,11,13,18H,3-7,10,12H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine has a molecular weight of 312.84 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine is sourced from PubChem (CID 107815056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).