N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine

C14H21ClN2O3 — CID 82215276

IUPACN-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-4-5-8-16(2)10-12(15)11-6-7-14(20-3)13(9-11)17(18)19/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyQREUSDNWSPLOGK-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.62
Rot. Bonds8

About N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine

N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine (PubChem CID 82215276) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
PubChem CID82215276
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC NameN-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O3/c1-4-5-8-16(2)10-12(15)11-6-7-14(20-3)13(9-11)17(18)19/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyQREUSDNWSPLOGK-UHFFFAOYSA-N
XLogP3.62
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
CID 82214740
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
CID 82215274
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine
CID 82215317
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
CID 82215444
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine (CID 82215276) is N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine is CCCCN(C)CC(Cl)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine?
The InChIKey is QREUSDNWSPLOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-4-5-8-16(2)10-12(15)11-6-7-14(20-3)13(9-11)17(18)19/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine?
N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine has a molecular weight of 300.79 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 82215276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).