N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine

C19H30FN — CID 81022700

IUPACN-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1Cc1cccc(F)c1
InChIInChI=1S/C19H30FN/c1-4-10-21-14-16-8-9-19(2,3)13-17(16)11-15-6-5-7-18(20)12-15/h5-7,12,16-17,21H,4,8-11,13-14H2,1-3H3
InChIKeyVOGRZWLFPJAHLB-UHFFFAOYSA-N
MW291.45 g/mol
LogP4.81
Rot. Bonds6

About N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine

N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine (PubChem CID 81022700) has the molecular formula C19H30FN and a molecular weight of 291.45 g/mol. Its IUPAC name is N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
PubChem CID81022700
Molecular FormulaC19H30FN
Molecular Weight291.45 g/mol
Exact Mass291.24
IUPAC NameN-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)(C)CC1Cc1cccc(F)c1
InChIInChI=1S/C19H30FN/c1-4-10-21-14-16-8-9-19(2,3)13-17(16)11-15-6-5-7-18(20)12-15/h5-7,12,16-17,21H,4,8-11,13-14H2,1-3H3
InChIKeyVOGRZWLFPJAHLB-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.45
LogP ≤ 54.81
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]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107889433
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 102621866
N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81023802
N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030568
N-[[2-[(3,5-difluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 105411507
N-[[2-[(3-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 81028348
N-[[2-(cyclopentylmethyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030643
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
2-[(3-fluorophenyl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63403748
N-[[2-[(3-methoxyphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034374
N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107311097
1-[2-[(2,5-difluorophenyl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81031224

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine (CID 81022700) is N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)(C)CC1Cc1cccc(F)c1.
What is the InChIKey of N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
The InChIKey is VOGRZWLFPJAHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN/c1-4-10-21-14-16-8-9-19(2,3)13-17(16)11-15-6-5-7-18(20)12-15/h5-7,12,16-17,21H,4,8-11,13-14H2,1-3H3.
What are the key properties of N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine?
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine has a molecular weight of 291.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81022700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).