(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine

C17H27NO3 — CID 125466349

IUPAC(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine
SMILESC=CC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)NC(C)C
InChIInChI=1S/C17H27NO3/c1-7-8-14(18-12(2)3)9-13-10-15(19-4)17(21-6)16(11-13)20-5/h7,10-12,14,18H,1,8-9H2,2-6H3/t14-/m0/s1
InChIKeyIJPRRPMIRPMECS-AWEZNQCLSA-N
MW293.41 g/mol
LogP3.20
Rot. Bonds9

About (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine

(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine (PubChem CID 125466349) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine.

Molecular Properties

Compound Name(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine
PubChem CID125466349
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine
SMILESC=CC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)NC(C)C
InChIInChI=1S/C17H27NO3/c1-7-8-14(18-12(2)3)9-13-10-15(19-4)17(21-6)16(11-13)20-5/h7,10-12,14,18H,1,8-9H2,2-6H3/t14-/m0/s1
InChIKeyIJPRRPMIRPMECS-AWEZNQCLSA-N
XLogP3.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
1-(difluoromethoxy)-2,3-dimethoxy-5-prop-2-enylbenzene
CID 118254959
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
5-bromo-1,3-dimethoxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzene
CID 67359347
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-2-amine
CID 43173534
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
CID 82351430
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
1-amino-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 112508543
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
2-[(2S)-1-[3,5-dimethoxy-4-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyphenyl]propan-2-yl]oxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene
CID 163188790
1,3-dimethoxy-5-prop-1-enyl-2-[(2R)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxybenzene
CID 162885945

Frequently Asked Questions

What is the IUPAC name of (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine?
The IUPAC name of (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine (CID 125466349) is (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine.
What is the SMILES notation for (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine?
The canonical SMILES for (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine is C=CC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)NC(C)C.
What is the InChIKey of (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine?
The InChIKey is IJPRRPMIRPMECS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO3/c1-7-8-14(18-12(2)3)9-13-10-15(19-4)17(21-6)16(11-13)20-5/h7,10-12,14,18H,1,8-9H2,2-6H3/t14-/m0/s1.
What are the key properties of (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine?
(2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine has a molecular weight of 293.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine is sourced from PubChem (CID 125466349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).