(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride

C21H28ClNO — CID 70008456

IUPAC(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride
SMILESC/C=C(/c1cccc(OC)c1)[C@H](Cc1ccccc1)CN(C)C.Cl
InChIInChI=1S/C21H27NO.ClH/c1-5-21(18-12-9-13-20(15-18)23-4)19(16-22(2)3)14-17-10-7-6-8-11-17;/h5-13,15,19H,14,16H2,1-4H3;1H/b21-5-;/t19-;/m1./s1
InChIKeyDXINUGFXWHPZKV-YQWKKDSPSA-N
MW345.91 g/mol
LogP4.94
Rot. Bonds7

About (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride

(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride (PubChem CID 70008456) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride
PubChem CID70008456
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride
SMILESC/C=C(/c1cccc(OC)c1)[C@H](Cc1ccccc1)CN(C)C.Cl
InChIInChI=1S/C21H27NO.ClH/c1-5-21(18-12-9-13-20(15-18)23-4)19(16-22(2)3)14-17-10-7-6-8-11-17;/h5-13,15,19H,14,16H2,1-4H3;1H/b21-5-;/t19-;/m1./s1
InChIKeyDXINUGFXWHPZKV-YQWKKDSPSA-N
XLogP4.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-4-benzyl-5-(dimethylamino)pent-2-en-3-yl]phenol
CID 174432305
(2R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine;hydrochloride
CID 68978286
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 141033426
(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 70009309
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CID 125143767
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 141033411
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916
(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
CID 70868340
3-(3-methoxyphenyl)-N,N,2,4-tetramethylpent-3-en-1-amine
CID 18974556
(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
CID 70010842
(Z)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
CID 92858992

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride?
The IUPAC name of (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride (CID 70008456) is (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride.
What is the SMILES notation for (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride?
The canonical SMILES for (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride is C/C=C(/c1cccc(OC)c1)[C@H](Cc1ccccc1)CN(C)C.Cl.
What is the InChIKey of (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride?
The InChIKey is DXINUGFXWHPZKV-YQWKKDSPSA-N. The full InChI is InChI=1S/C21H27NO.ClH/c1-5-21(18-12-9-13-20(15-18)23-4)19(16-22(2)3)14-17-10-7-6-8-11-17;/h5-13,15,19H,14,16H2,1-4H3;1H/b21-5-;/t19-;/m1./s1.
What are the key properties of (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride?
(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride has a molecular weight of 345.91 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride is sourced from PubChem (CID 70008456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).