(3R,4R)-1,3-dimethyl-4-phenylazepane

C14H21N — CID 125480807

IUPAC(3R,4R)-1,3-dimethyl-4-phenylazepane
SMILESC[C@H]1CN(C)CCC[C@H]1c1ccccc1
InChIInChI=1S/C14H21N/c1-12-11-15(2)10-6-9-14(12)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyKWIAQBGZFNDKKX-GXTWGEPZSA-N
MW203.33 g/mol
LogP3.13
Rot. Bonds1

About (3R,4R)-1,3-dimethyl-4-phenylazepane

(3R,4R)-1,3-dimethyl-4-phenylazepane (PubChem CID 125480807) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (3R,4R)-1,3-dimethyl-4-phenylazepane.

Molecular Properties

Compound Name(3R,4R)-1,3-dimethyl-4-phenylazepane
PubChem CID125480807
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(3R,4R)-1,3-dimethyl-4-phenylazepane
SMILESC[C@H]1CN(C)CCC[C@H]1c1ccccc1
InChIInChI=1S/C14H21N/c1-12-11-15(2)10-6-9-14(12)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyKWIAQBGZFNDKKX-GXTWGEPZSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
(2-methylcyclopentyl)benzene
CID 12600454
(3S,4R)-1-tert-butyl-3-methyl-4-phenylpiperidine
CID 91090574
1-(cyclopropylmethyl)-3-methyl-4-phenylpiperidine;ethane
CID 145118724
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
1-methyl-3-phenylpiperidin-4-ol;hydrochloride
CID 70615066
(3R,4R)-1-methyl-3-phenylpiperidin-4-amine
CID 96750295
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009
1,3,4-trimethylazepane
CID 59081993
(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618847
(3R,4R)-1,3-dimethylazepan-4-ol
CID 54116719

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3-dimethyl-4-phenylazepane?
The IUPAC name of (3R,4R)-1,3-dimethyl-4-phenylazepane (CID 125480807) is (3R,4R)-1,3-dimethyl-4-phenylazepane.
What is the SMILES notation for (3R,4R)-1,3-dimethyl-4-phenylazepane?
The canonical SMILES for (3R,4R)-1,3-dimethyl-4-phenylazepane is C[C@H]1CN(C)CCC[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-1,3-dimethyl-4-phenylazepane?
The InChIKey is KWIAQBGZFNDKKX-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H21N/c1-12-11-15(2)10-6-9-14(12)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (3R,4R)-1,3-dimethyl-4-phenylazepane?
(3R,4R)-1,3-dimethyl-4-phenylazepane has a molecular weight of 203.33 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3-dimethyl-4-phenylazepane is sourced from PubChem (CID 125480807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).