3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline

C12H19ClN2 — CID 68982306

IUPAC3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline
SMILESCC(C)N(C)CCc1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-9(2)15(3)7-6-10-4-5-11(14)8-12(10)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyRLTGYUWHSAYOAF-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.80
Rot. Bonds4

About 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline

3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline (PubChem CID 68982306) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline
PubChem CID68982306
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline
SMILESCC(C)N(C)CCc1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-9(2)15(3)7-6-10-4-5-11(14)8-12(10)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyRLTGYUWHSAYOAF-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657781
3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
CID 52983627
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
3-chloro-4-hexylaniline
CID 139793989
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroaniline
CID 166154406
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylpropan-2-amine
CID 117044148
4-amino-2-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269143
3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
CID 55260925
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
4-amino-2-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265441
N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide
CID 79593838
N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline?
The IUPAC name of 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline (CID 68982306) is 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline?
The canonical SMILES for 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline is CC(C)N(C)CCc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline?
The InChIKey is RLTGYUWHSAYOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-9(2)15(3)7-6-10-4-5-11(14)8-12(10)13/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline?
3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline has a molecular weight of 226.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline is sourced from PubChem (CID 68982306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).