2-(4-benzylpiperidin-1-yl)-3-chloroaniline

C18H21ClN2 — CID 43346324

IUPAC2-(4-benzylpiperidin-1-yl)-3-chloroaniline
SMILESNc1cccc(Cl)c1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H21ClN2/c19-16-7-4-8-17(20)18(16)21-11-9-15(10-12-21)13-14-5-2-1-3-6-14/h1-8,15H,9-13,20H2
InChIKeyGJLRHGPWTWBNLB-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.38
Rot. Bonds3

About 2-(4-benzylpiperidin-1-yl)-3-chloroaniline

2-(4-benzylpiperidin-1-yl)-3-chloroaniline (PubChem CID 43346324) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-3-chloroaniline.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-3-chloroaniline
PubChem CID43346324
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-(4-benzylpiperidin-1-yl)-3-chloroaniline
SMILESNc1cccc(Cl)c1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H21ClN2/c19-16-7-4-8-17(20)18(16)21-11-9-15(10-12-21)13-14-5-2-1-3-6-14/h1-8,15H,9-13,20H2
InChIKeyGJLRHGPWTWBNLB-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.38
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-2-(4-ethoxypiperidin-1-yl)aniline
CID 61220696
2-(4-benzylpiperidin-1-yl)-6-chloropyridin-3-amine
CID 115473666
(3R)-1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol
CID 86323227
2-(4-benzylpiperidin-1-yl)-6-chloropyridin-4-amine
CID 104918666
3-chloro-2-morpholin-4-ylaniline
CID 952393
5-(4-benzylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 164614513
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
5-benzyl-1-(2,6-dichlorophenyl)piperidin-2-one
CID 10308723
5-(4-benzylpiperidin-1-yl)-3-chloropyridazine
CID 114478453
5-(4-benzylpiperidin-1-yl)sulfonylnaphthalen-1-amine;hydrochloride
CID 164614512
4-(4-benzylpiperidin-1-yl)pyrimidin-5-amine
CID 79918295
4-(4-benzylpiperidin-1-yl)-2-chloropyridine
CID 102824003

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-3-chloroaniline?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-3-chloroaniline (CID 43346324) is 2-(4-benzylpiperidin-1-yl)-3-chloroaniline.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-3-chloroaniline?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-3-chloroaniline is Nc1cccc(Cl)c1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-3-chloroaniline?
The InChIKey is GJLRHGPWTWBNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c19-16-7-4-8-17(20)18(16)21-11-9-15(10-12-21)13-14-5-2-1-3-6-14/h1-8,15H,9-13,20H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-3-chloroaniline?
2-(4-benzylpiperidin-1-yl)-3-chloroaniline has a molecular weight of 300.83 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-3-chloroaniline is sourced from PubChem (CID 43346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).