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

C14H21ClN2O2 — CID 115324584

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-11(2)5-3-4-8-16-10-12-9-13(17(18)19)6-7-14(12)15/h6-7,9,11,16H,3-5,8,10H2,1-2H3
InChIKeySJGMGEJOEVUHSN-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.16
Rot. Bonds8

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

N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine (PubChem CID 115324584) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
PubChem CID115324584
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-11(2)5-3-4-8-16-10-12-9-13(17(18)19)6-7-14(12)15/h6-7,9,11,16H,3-5,8,10H2,1-2H3
InChIKeySJGMGEJOEVUHSN-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.16
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

N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine (CID 115324584) is N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine is CC(C)CCCCNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine?
The InChIKey is SJGMGEJOEVUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-11(2)5-3-4-8-16-10-12-9-13(17(18)19)6-7-14(12)15/h6-7,9,11,16H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine has a molecular weight of 284.79 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 115324584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).