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

C14H21ClN2O3 — CID 103603591

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-11(2)10-20-7-3-6-16-9-12-4-5-13(15)14(8-12)17(18)19/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyQXAUKRXFZSMBPZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.40
Rot. Bonds9

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

N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 103603591) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID103603591
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-11(2)10-20-7-3-6-16-9-12-4-5-13(15)14(8-12)17(18)19/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyQXAUKRXFZSMBPZ-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-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
CID 115600167
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115904861
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 103603591) is N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is QXAUKRXFZSMBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-11(2)10-20-7-3-6-16-9-12-4-5-13(15)14(8-12)17(18)19/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine 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]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 103603591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).