N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine

C17H24ClFN2 — CID 142725296

IUPACN-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(CN(CC2CNC2)C2CCCCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2/c18-16-8-13(6-7-17(16)19)11-21(12-14-9-20-10-14)15-4-2-1-3-5-15/h6-8,14-15,20H,1-5,9-12H2
InChIKeyNLAURCUCBXIFHU-UHFFFAOYSA-N
MW310.84 g/mol
LogP3.83
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine

N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine (PubChem CID 142725296) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine
PubChem CID142725296
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC NameN-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(CN(CC2CNC2)C2CCCCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2/c18-16-8-13(6-7-17(16)19)11-21(12-14-9-20-10-14)15-4-2-1-3-5-15/h6-8,14-15,20H,1-5,9-12H2
InChIKeyNLAURCUCBXIFHU-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(azetidin-3-ylmethyl)-N-(naphthalen-2-ylmethyl)cyclohexanamine
CID 118713779
N-(azetidin-3-ylmethyl)-N-(naphthalen-2-ylmethyl)cyclopentanamine
CID 118713781
N-(cyclohexylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624330
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 106623709
N-(azetidin-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanamine
CID 142725287
2-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 103038748
N-[(4-chlorophenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine;hydrochloride
CID 119930119
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106625030
N-(azetidin-3-ylmethyl)-N-[(4-methylphenyl)methyl]cyclopropanamine
CID 159405748
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 120849776
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine?
The IUPAC name of N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine (CID 142725296) is N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine is Fc1ccc(CN(CC2CNC2)C2CCCCC2)cc1Cl.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine?
The InChIKey is NLAURCUCBXIFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c18-16-8-13(6-7-17(16)19)11-21(12-14-9-20-10-14)15-4-2-1-3-5-15/h6-8,14-15,20H,1-5,9-12H2.
What are the key properties of N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine?
N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine has a molecular weight of 310.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine is sourced from PubChem (CID 142725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).