5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline

C12H19ClN2O — CID 62984797

IUPAC5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
SMILESCOCCCN(C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C12H19ClN2O/c1-15(6-3-7-16-2)9-10-4-5-11(13)8-12(10)14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyWVXJJXDTIBTJAL-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.39
Rot. Bonds6

About 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline

5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline (PubChem CID 62984797) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
PubChem CID62984797
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
SMILESCOCCCN(C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C12H19ClN2O/c1-15(6-3-7-16-2)9-10-4-5-11(13)8-12(10)14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyWVXJJXDTIBTJAL-UHFFFAOYSA-N
XLogP2.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 62100733
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenol
CID 46840087
N'-[(2,4-dichlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 115201351
N-[(4,6-dichloro-3-pyridinyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 116518970
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methylpropan-1-amine
CID 115215774
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 79582235
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
5-chloro-2-[(N-methylanilino)methyl]aniline
CID 62100206

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline?
The IUPAC name of 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline (CID 62984797) is 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline?
The canonical SMILES for 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline is COCCCN(C)Cc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline?
The InChIKey is WVXJJXDTIBTJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-15(6-3-7-16-2)9-10-4-5-11(13)8-12(10)14/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline?
5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline has a molecular weight of 242.75 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 62984797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).