N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

C17H25ClFN — CID 103042336

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H25ClFN/c1-2-9-20-12-15-6-4-3-5-14(15)10-13-7-8-17(19)16(18)11-13/h7-8,11,14-15,20H,2-6,9-10,12H2,1H3
InChIKeyPTMJQPZNZKWFMB-UHFFFAOYSA-N
MW297.84 g/mol
LogP4.83
Rot. Bonds6

About N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 103042336) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID103042336
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H25ClFN/c1-2-9-20-12-15-6-4-3-5-14(15)10-13-7-8-17(19)16(18)11-13/h7-8,11,14-15,20H,2-6,9-10,12H2,1H3
InChIKeyPTMJQPZNZKWFMB-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 107889369
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cycloheptyl]methyl]ethanamine
CID 103042344
1-[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 103042334
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027411
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 103042330
N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81033102
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 103042349
N-[[2-[(3,5-difluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 105411507
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 102621837
N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027643

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (CID 103042336) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is PTMJQPZNZKWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-2-9-20-12-15-6-4-3-5-14(15)10-13-7-8-17(19)16(18)11-13/h7-8,11,14-15,20H,2-6,9-10,12H2,1H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 297.84 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 103042336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).