N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine

C14H21ClN2O2 — CID 63926486

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-10(2)4-5-11(3)16-9-12-6-7-13(15)8-14(12)17(18)19/h6-8,10-11,16H,4-5,9H2,1-3H3
InChIKeyJXPCXLVNROLUNR-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.16
Rot. Bonds7

About N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine

N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine (PubChem CID 63926486) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
PubChem CID63926486
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-10(2)4-5-11(3)16-9-12-6-7-13(15)8-14(12)17(18)19/h6-8,10-11,16H,4-5,9H2,1-3H3
InChIKeyJXPCXLVNROLUNR-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine (CID 63926486) is N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine is CC(C)CCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine?
The InChIKey is JXPCXLVNROLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10(2)4-5-11(3)16-9-12-6-7-13(15)8-14(12)17(18)19/h6-8,10-11,16H,4-5,9H2,1-3H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine has a molecular weight of 284.79 g/mol, XLogP of 4.16, 7 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]-5-methylhexan-2-amine is sourced from PubChem (CID 63926486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).