N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine

C20H22N2 — CID 119027434

IUPACN-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C20H22N2/c1-3-11-21-13-18-15-22(20-10-5-4-9-19(18)20)14-17-8-6-7-16(2)12-17/h3-10,12,15,21H,1,11,13-14H2,2H3
InChIKeyWTNCIGDLYCZQKM-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.27
Rot. Bonds6

About N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine

N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine (PubChem CID 119027434) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
PubChem CID119027434
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC NameN-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C20H22N2/c1-3-11-21-13-18-15-22(20-10-5-4-9-19(18)20)14-17-8-6-7-16(2)12-17/h3-10,12,15,21H,1,11,13-14H2,2H3
InChIKeyWTNCIGDLYCZQKM-UHFFFAOYSA-N
XLogP4.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 124799232
(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
CID 124801826
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805206
N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine
CID 94074093
N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine
CID 124823651
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-1-(4-methylphenyl)methanamine
CID 124816345
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864392
3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylamino]propan-1-ol
CID 124815391
2-[2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylamino]ethoxy]ethanol
CID 124786059
1-benzyl-3-but-3-enylindole
CID 174396068

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine (CID 119027434) is N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine is C=CCNCc1cn(Cc2cccc(C)c2)c2ccccc12.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine?
The InChIKey is WTNCIGDLYCZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-3-11-21-13-18-15-22(20-10-5-4-9-19(18)20)14-17-8-6-7-16(2)12-17/h3-10,12,15,21H,1,11,13-14H2,2H3.
What are the key properties of N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine?
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine has a molecular weight of 290.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 119027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).