(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine

C27H34N2 — CID 178035954

IUPAC(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine
SMILESC=C(C)[C@H](NCC1=C(C)CCC=C1)[C@@H](NCc1ccccc1C)c1ccccc1
InChIInChI=1S/C27H34N2/c1-20(2)26(28-18-24-16-10-8-12-21(24)3)27(23-14-6-5-7-15-23)29-19-25-17-11-9-13-22(25)4/h5-7,9-11,13-17,26-29H,1,8,12,18-19H2,2-4H3/t26-,27-/m0/s1
InChIKeySNRUZNRBMLJESH-SVBPBHIXSA-N
MW386.58 g/mol
LogP6.03
Rot. Bonds9

About (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine

(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine (PubChem CID 178035954) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine
PubChem CID178035954
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine
SMILESC=C(C)[C@H](NCC1=C(C)CCC=C1)[C@@H](NCc1ccccc1C)c1ccccc1
InChIInChI=1S/C27H34N2/c1-20(2)26(28-18-24-16-10-8-12-21(24)3)27(23-14-6-5-7-15-23)29-19-25-17-11-9-13-22(25)4/h5-7,9-11,13-17,26-29H,1,8,12,18-19H2,2-4H3/t26-,27-/m0/s1
InChIKeySNRUZNRBMLJESH-SVBPBHIXSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen
CID 178035975
2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene
CID 165395720
N-[(2-methylphenyl)methyl]-1-phenyl-2-pyrrolidin-1-ylethanamine
CID 78849604
1,2-diphenyl-N,N'-bis[(2,4,5-trimethylphenyl)methyl]ethane-1,2-diamine
CID 139633406
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
CID 51117351
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
ethane;(3S)-3-[(2-methylphenyl)methylamino]butan-2-one
CID 90780067
(1R,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)methylamino]ethanol
CID 11772348
(2S)-N-(methylcarbamoyl)-2-[(2-methylphenyl)methylamino]-2-phenylacetamide
CID 9357523
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine?
The IUPAC name of (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine (CID 178035954) is (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine.
What is the SMILES notation for (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine?
The canonical SMILES for (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine is C=C(C)[C@H](NCC1=C(C)CCC=C1)[C@@H](NCc1ccccc1C)c1ccccc1.
What is the InChIKey of (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine?
The InChIKey is SNRUZNRBMLJESH-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34N2/c1-20(2)26(28-18-24-16-10-8-12-21(24)3)27(23-14-6-5-7-15-23)29-19-25-17-11-9-13-22(25)4/h5-7,9-11,13-17,26-29H,1,8,12,18-19H2,2-4H3/t26-,27-/m0/s1.
What are the key properties of (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine?
(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine has a molecular weight of 386.58 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine is sourced from PubChem (CID 178035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).