5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

C30H33ClN2 — CID 67835543

IUPAC5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESClc1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)NC2CC3CCCC2C31
InChIInChI=1S/C30H33ClN2/c31-25-17-8-7-14-23(25)19-32-29-28-22-15-9-16-24(28)26(18-22)33-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,32-33H,9,15-16,18-19H2
InChIKeyJERLPZUOMDMJKQ-UHFFFAOYSA-N
MW457.06 g/mol
LogP6.41
Rot. Bonds6

About 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (PubChem CID 67835543) has the molecular formula C30H33ClN2 and a molecular weight of 457.06 g/mol. Its IUPAC name is 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.

Molecular Properties

Compound Name5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
PubChem CID67835543
Molecular FormulaC30H33ClN2
Molecular Weight457.06 g/mol
Exact Mass456.23
IUPAC Name5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESClc1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)NC2CC3CCCC2C31
InChIInChI=1S/C30H33ClN2/c31-25-17-8-7-14-23(25)19-32-29-28-22-15-9-16-24(28)26(18-22)33-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,32-33H,9,15-16,18-19H2
InChIKeyJERLPZUOMDMJKQ-UHFFFAOYSA-N
XLogP6.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
CID 67908946
(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
CID 54403483
2-[5-benzhydryl-4-[(2-chlorophenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974908
N-[(2-chlorophenyl)methyl]-3-cyclopropylcyclohexan-1-amine
CID 64595616
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040
N-[(2-chlorophenyl)methyl]-2-piperidin-2-ylcyclopentan-1-amine
CID 79545200
4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
CID 70201126
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
N-[(2-chlorophenyl)methyl]-2-phenyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67591095
N-[1-(2-chlorophenyl)propan-2-yl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43677413
N-[(2-chlorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397679
N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine
CID 54293839

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The IUPAC name of 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (CID 67835543) is 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.
What is the SMILES notation for 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The canonical SMILES for 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is Clc1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)NC2CC3CCCC2C31.
What is the InChIKey of 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The InChIKey is JERLPZUOMDMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2/c31-25-17-8-7-14-23(25)19-32-29-28-22-15-9-16-24(28)26(18-22)33-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,32-33H,9,15-16,18-19H2.
What are the key properties of 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine has a molecular weight of 457.06 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is sourced from PubChem (CID 67835543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).