trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol

C19H31NO2 — CID 12512712

IUPACtrans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol
SMILESCN(C)CCCO[C@]1(Cc2ccccc2)CCC[C@H](O)CC1
InChIInChI=1S/C19H31NO2/c1-20(2)14-7-15-22-19(12-6-10-18(21)11-13-19)16-17-8-4-3-5-9-17/h3-5,8-9,18,21H,6-7,10-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyUOGZUHVCOKDWIM-RBUKOAKNSA-N
MW305.46 g/mol
LogP3.26
Rot. Bonds7

About trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol

trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol (PubChem CID 12512712) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol
PubChem CID12512712
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametrans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol
SMILESCN(C)CCCO[C@]1(Cc2ccccc2)CCC[C@H](O)CC1
InChIInChI=1S/C19H31NO2/c1-20(2)14-7-15-22-19(12-6-10-18(21)11-13-19)16-17-8-4-3-5-9-17/h3-5,8-9,18,21H,6-7,10-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyUOGZUHVCOKDWIM-RBUKOAKNSA-N
XLogP3.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134114611
3-[[2-[(4-chlorophenyl)methyl]-1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-N,N-dimethylpropan-1-amine
CID 150902739
N-[[3-methyl-1-(3-phenylpropoxy)cyclohexyl]methyl]ethanamine
CID 63473773
3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene
CID 63474419
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
3-[1-(iodomethyl)cyclopentyl]oxypropylbenzene
CID 114773849
3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene
CID 114773857
2-[(6-benzyl-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-N,N-dimethylethanamine
CID 14895667
3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134124514
1-benzyl-2-[(dimethylamino)methyl]-5,5-dimethylcyclohexan-1-ol
CID 13247476
1-benzyl-2,3-dimethylcyclohexan-1-ol
CID 64754174
N,N-dimethyl-3-phenoxypropan-1-amine;N,N-dimethyl-1-phenylmethanamine;ethane
CID 166529218

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol?
The IUPAC name of trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol (CID 12512712) is trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol.
What is the SMILES notation for trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol?
The canonical SMILES for trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol is CN(C)CCCO[C@]1(Cc2ccccc2)CCC[C@H](O)CC1.
What is the InChIKey of trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol?
The InChIKey is UOGZUHVCOKDWIM-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H31NO2/c1-20(2)14-7-15-22-19(12-6-10-18(21)11-13-19)16-17-8-4-3-5-9-17/h3-5,8-9,18,21H,6-7,10-16H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol?
trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol has a molecular weight of 305.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol is sourced from PubChem (CID 12512712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).