(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine

C21H25NO — CID 102357278

IUPAC(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
SMILESCOc1ccc(CN(Cc2ccccc2)[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C21H25NO/c1-23-21-14-12-19(13-15-21)17-22(20-10-6-3-7-11-20)16-18-8-4-2-5-9-18/h2,4-6,8-10,12-15,20H,3,7,11,16-17H2,1H3/t20-/m1/s1
InChIKeyOUSPFEQMRYBRBO-HXUWFJFHSA-N
MW307.44 g/mol
LogP4.81
Rot. Bonds6

About (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine

(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine (PubChem CID 102357278) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
PubChem CID102357278
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
SMILESCOc1ccc(CN(Cc2ccccc2)[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C21H25NO/c1-23-21-14-12-19(13-15-21)17-22(20-10-6-3-7-11-20)16-18-8-4-2-5-9-18/h2,4-6,8-10,12-15,20H,3,7,11,16-17H2,1H3/t20-/m1/s1
InChIKeyOUSPFEQMRYBRBO-HXUWFJFHSA-N
XLogP4.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N,N-dibenzylcyclohept-2-en-1-amine
CID 139091236
(E)-N-benzyl-N-cyclohex-2-en-1-yl-3-(4-methoxyphenyl)prop-2-enamide
CID 101484905
2-[cyclopentyl-[(4-methoxyphenyl)methyl]amino]ethanol
CID 62015643
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440
[(1S,2S)-2-[bis[(4-methoxyphenyl)methyl]amino]cyclopentyl]methanol
CID 154928225
N-cyclohex-2-en-1-yl-N-(furan-2-ylmethyl)-4-methoxyaniline
CID 101075885
4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile
CID 10563715
methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate
CID 102357282
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
N-benzyl-2-chloro-N-cyclohex-2-en-1-ylacetamide
CID 11065293
N,N-dibenzylcyclobutanamine
CID 70822586
1-[(1R)-cyclohex-2-en-1-yl]-4-methoxybenzene
CID 11435403

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine (CID 102357278) is (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine is COc1ccc(CN(Cc2ccccc2)[C@@H]2C=CCCC2)cc1.
What is the InChIKey of (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine?
The InChIKey is OUSPFEQMRYBRBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO/c1-23-21-14-12-19(13-15-21)17-22(20-10-6-3-7-11-20)16-18-8-4-2-5-9-18/h2,4-6,8-10,12-15,20H,3,7,11,16-17H2,1H3/t20-/m1/s1.
What are the key properties of (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine?
(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine has a molecular weight of 307.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 102357278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).