1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine

C40H49N3 — CID 142372884

IUPAC1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine
SMILESC=C(N)C(N)CCN(Cc1ccccc1CCc1cccc(C)c1)Cc1cc2c(cc1CCc1cccc(C)c1)CCC2
InChIInChI=1S/C40H49N3/c1-29-9-6-11-32(23-29)17-19-34-13-4-5-14-38(34)27-43(22-21-40(42)31(3)41)28-39-26-36-16-8-15-35(36)25-37(39)20-18-33-12-7-10-30(2)24-33/h4-7,9-14,23-26,40H,3,8,15-22,27-28,41-42H2,1-2H3
InChIKeyCHPZQXUDFOMRAR-UHFFFAOYSA-N
MW571.85 g/mol
LogP7.55
Rot. Bonds14

About 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine

1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine (PubChem CID 142372884) has the molecular formula C40H49N3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine.

Molecular Properties

Compound Name1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine
PubChem CID142372884
Molecular FormulaC40H49N3
Molecular Weight571.85 g/mol
Exact Mass571.39
IUPAC Name1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine
SMILESC=C(N)C(N)CCN(Cc1ccccc1CCc1cccc(C)c1)Cc1cc2c(cc1CCc1cccc(C)c1)CCC2
InChIInChI=1S/C40H49N3/c1-29-9-6-11-32(23-29)17-19-34-13-4-5-14-38(34)27-43(22-21-40(42)31(3)41)28-39-26-36-16-8-15-35(36)25-37(39)20-18-33-12-7-10-30(2)24-33/h4-7,9-14,23-26,40H,3,8,15-22,27-28,41-42H2,1-2H3
InChIKeyCHPZQXUDFOMRAR-UHFFFAOYSA-N
XLogP7.55
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine with MolForge

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Related Compounds

1-N-[[4-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine
CID 142372887
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476630
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 153465628
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
1-(2-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 62365879
N'-[(2-ethylphenyl)methyl]-N,N-dimethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827104
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529

Frequently Asked Questions

What is the IUPAC name of 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine?
The IUPAC name of 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine (CID 142372884) is 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine.
What is the SMILES notation for 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine?
The canonical SMILES for 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine is C=C(N)C(N)CCN(Cc1ccccc1CCc1cccc(C)c1)Cc1cc2c(cc1CCc1cccc(C)c1)CCC2.
What is the InChIKey of 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine?
The InChIKey is CHPZQXUDFOMRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3/c1-29-9-6-11-32(23-29)17-19-34-13-4-5-14-38(34)27-43(22-21-40(42)31(3)41)28-39-26-36-16-8-15-35(36)25-37(39)20-18-33-12-7-10-30(2)24-33/h4-7,9-14,23-26,40H,3,8,15-22,27-28,41-42H2,1-2H3.
What are the key properties of 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine?
1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine has a molecular weight of 571.85 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[6-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-N-[[2-[2-(3-methylphenyl)ethyl]phenyl]methyl]pent-4-ene-1,3,4-triamine is sourced from PubChem (CID 142372884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).