1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C18H28BrNO — CID 65115199

IUPAC1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCC(NCC1(O)CCC(C)(C)CC1)c1cccc(Br)c1
InChIInChI=1S/C18H28BrNO/c1-4-16(14-6-5-7-15(19)12-14)20-13-18(21)10-8-17(2,3)9-11-18/h5-7,12,16,20-21H,4,8-11,13H2,1-3H3
InChIKeyXNYFUHKEWPHPMN-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.82
Rot. Bonds5

About 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 65115199) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID65115199
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCCC(NCC1(O)CCC(C)(C)CC1)c1cccc(Br)c1
InChIInChI=1S/C18H28BrNO/c1-4-16(14-6-5-7-15(19)12-14)20-13-18(21)10-8-17(2,3)9-11-18/h5-7,12,16,20-21H,4,8-11,13H2,1-3H3
InChIKeyXNYFUHKEWPHPMN-UHFFFAOYSA-N
XLogP4.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(3-chlorophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115735
[1-[[1-(3-bromophenyl)propylamino]methyl]cyclopentyl]methanol
CID 115358941
1-[[1-(3-fluorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 114871638
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
4-[[1-(3-fluorophenyl)propylamino]methyl]oxan-4-ol
CID 114871723
1-[[1-(furan-2-yl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115344
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
CID 79140113
1-[1-(3-bromophenyl)propylamino]-2-methylpropan-2-ol
CID 65103778
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
N-[1-(3-bromophenyl)propyl]-3-methylbut-2-en-1-amine
CID 106180252
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 65115199) is 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol is CCC(NCC1(O)CCC(C)(C)CC1)c1cccc(Br)c1.
What is the InChIKey of 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is XNYFUHKEWPHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-16(14-6-5-7-15(19)12-14)20-13-18(21)10-8-17(2,3)9-11-18/h5-7,12,16,20-21H,4,8-11,13H2,1-3H3.
What are the key properties of 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 354.33 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 65115199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).