N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine

C14H21ClN2O3 — CID 78916610

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-11(2)5-7-20-8-6-16-10-12-3-4-13(15)14(9-12)17(18)19/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyQHIHDSYHEDHUPD-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.40
Rot. Bonds9

About N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 78916610) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID78916610
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-11(2)5-7-20-8-6-16-10-12-3-4-13(15)14(9-12)17(18)19/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyQHIHDSYHEDHUPD-UHFFFAOYSA-N
XLogP3.40
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
N-[(2,5-dichlorophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 65316391
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine (CID 78916610) is N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is QHIHDSYHEDHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-11(2)5-7-20-8-6-16-10-12-3-4-13(15)14(9-12)17(18)19/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 300.79 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 78916610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).