(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine

C23H30N2O2 — CID 89378500

IUPAC(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
SMILESC=CCOC1CC(NCC[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C23H30N2O2/c1-3-13-27-23-16-22(21-15-19(26-2)9-10-20(21)23)25-12-11-18(24)14-17-7-5-4-6-8-17/h3-10,15,18,22-23,25H,1,11-14,16,24H2,2H3/t18-,22?,23?/m1/s1
InChIKeyJEVVJHVARDDBAR-WDGBRCNXSA-N
MW366.51 g/mol
LogP3.93
Rot. Bonds10

About (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine

(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (PubChem CID 89378500) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
PubChem CID89378500
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
SMILESC=CCOC1CC(NCC[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C23H30N2O2/c1-3-13-27-23-16-22(21-15-19(26-2)9-10-20(21)23)25-12-11-18(24)14-17-7-5-4-6-8-17/h3-10,15,18,22-23,25H,1,11-14,16,24H2,2H3/t18-,22?,23?/m1/s1
InChIKeyJEVVJHVARDDBAR-WDGBRCNXSA-N
XLogP3.93
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
CID 86622362
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
CID 59423729
N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide
CID 69316989
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534
benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
CID 59423725
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
CID 69285371
[tert-butyl(dimethyl)silyl] N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamate
CID 90837885
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
1-(4-methoxyphenyl)pent-4-en-2-amine
CID 14608550
1-(2,3-dihydro-1-benzothiophen-3-yl)-3-(3-methoxyphenyl)propan-2-amine
CID 79218161

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?
The IUPAC name of (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (CID 89378500) is (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?
The canonical SMILES for (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is C=CCOC1CC(NCC[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21.
What is the InChIKey of (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?
The InChIKey is JEVVJHVARDDBAR-WDGBRCNXSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-3-13-27-23-16-22(21-15-19(26-2)9-10-20(21)23)25-12-11-18(24)14-17-7-5-4-6-8-17/h3-10,15,18,22-23,25H,1,11-14,16,24H2,2H3/t18-,22?,23?/m1/s1.
What are the key properties of (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?
(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine has a molecular weight of 366.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 89378500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).