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

C12H17ClN2O3 — CID 62101742

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)8-12(10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyMNEGWTCOPFGTBM-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.76
Rot. Bonds8

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

N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 62101742) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID62101742
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)8-12(10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyMNEGWTCOPFGTBM-UHFFFAOYSA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.76
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-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine (CID 62101742) is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is MNEGWTCOPFGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)8-12(10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 272.73 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 62101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).