5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline

C13H17ClN2 — CID 114462450

IUPAC5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
SMILESCC1=CCN(Cc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C13H17ClN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)8-13(11)15/h2-4,8H,5-7,9,15H2,1H3
InChIKeyHEOXWNAKEJPZQN-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.07
Rot. Bonds2

About 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline

5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline (PubChem CID 114462450) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
PubChem CID114462450
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
SMILESCC1=CCN(Cc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C13H17ClN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)8-13(11)15/h2-4,8H,5-7,9,15H2,1H3
InChIKeyHEOXWNAKEJPZQN-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462374
4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 82364120
5-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79187911
2-(2-azaspiro[4.4]nonan-2-ylmethyl)-5-chloroaniline
CID 114279179
5-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 62100073
1-[(2-amino-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 62941868
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462333
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
N-methyl-1-[4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methanamine
CID 114413205
1-[(2-amino-4-chlorophenyl)methyl]-3-methylimidazolidin-2-one
CID 62490122
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline (CID 114462450) is 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline is CC1=CCN(Cc2ccc(Cl)cc2N)CC1.
What is the InChIKey of 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
The InChIKey is HEOXWNAKEJPZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-10-4-6-16(7-5-10)9-11-2-3-12(14)8-13(11)15/h2-4,8H,5-7,9,15H2,1H3.
What are the key properties of 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline?
5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline has a molecular weight of 236.75 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline is sourced from PubChem (CID 114462450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).