N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine

C18H28FNO — CID 81027411

IUPACN-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H28FNO/c1-3-10-20-13-16-7-5-4-6-15(16)11-14-8-9-18(21-2)17(19)12-14/h8-9,12,15-16,20H,3-7,10-11,13H2,1-2H3
InChIKeyDVXZBELCFDTRPC-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.18
Rot. Bonds7

About N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine

N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 81027411) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID81027411
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC NameN-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H28FNO/c1-3-10-20-13-16-7-5-4-6-15(16)11-14-8-9-18(21-2)17(19)12-14/h8-9,12,15-16,20H,3-7,10-11,13H2,1-2H3
InChIKeyDVXZBELCFDTRPC-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-[(3-methoxyphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034374
N-[[2-[(2-methoxy-5-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81026863
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025478
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(2-methoxyphenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 81034455
3-[(3-fluoro-4-methoxyphenyl)methyl]-N-propylcyclopentan-1-amine
CID 64506176
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81018146
N-[[2-(pyridin-4-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81026013

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine (CID 81027411) is N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1Cc1ccc(OC)c(F)c1.
What is the InChIKey of N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is DVXZBELCFDTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-3-10-20-13-16-7-5-4-6-15(16)11-14-8-9-18(21-2)17(19)12-14/h8-9,12,15-16,20H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81027411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).