(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine

C26H36N2 — CID 101057436

IUPAC(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
SMILESC=C(C)C[C@@H](N[C@@H](C)c1ccccc1)[C@@H](CC(=C)C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2/c1-19(2)17-25(27-21(5)23-13-9-7-10-14-23)26(18-20(3)4)28-22(6)24-15-11-8-12-16-24/h7-16,21-22,25-28H,1,3,17-18H2,2,4-6H3/t21-,22-,25+,26+/m0/s1
InChIKeyPQVQPKGPIJPGPU-CNXCYTMISA-N
MW376.59 g/mol
LogP6.36
Rot. Bonds11

About (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine

(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine (PubChem CID 101057436) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine.

Molecular Properties

Compound Name(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
PubChem CID101057436
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
SMILESC=C(C)C[C@@H](N[C@@H](C)c1ccccc1)[C@@H](CC(=C)C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2/c1-19(2)17-25(27-21(5)23-13-9-7-10-14-23)26(18-20(3)4)28-22(6)24-15-11-8-12-16-24/h7-16,21-22,25-28H,1,3,17-18H2,2,4-6H3/t21-,22-,25+,26+/m0/s1
InChIKeyPQVQPKGPIJPGPU-CNXCYTMISA-N
XLogP6.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine with MolForge

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Related Compounds

(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
2-methyl-N-(1-phenylethyl)prop-2-en-1-amine
CID 60684137
(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
CID 70991072
(3R,4S)-4-methyl-N-[(1R)-1-phenylethyl]hex-5-en-3-amine
CID 134858185
ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(3-methyl-1-phenylbut-3-enyl)hydrazine
CID 105199371
4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol
CID 23585140
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
N-[(1R)-1-phenylethyl]propan-2-amine;hydrochloride
CID 22831491
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The IUPAC name of (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine (CID 101057436) is (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine.
What is the SMILES notation for (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The canonical SMILES for (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine is C=C(C)C[C@@H](N[C@@H](C)c1ccccc1)[C@@H](CC(=C)C)N[C@@H](C)c1ccccc1.
What is the InChIKey of (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The InChIKey is PQVQPKGPIJPGPU-CNXCYTMISA-N. The full InChI is InChI=1S/C26H36N2/c1-19(2)17-25(27-21(5)23-13-9-7-10-14-23)26(18-20(3)4)28-22(6)24-15-11-8-12-16-24/h7-16,21-22,25-28H,1,3,17-18H2,2,4-6H3/t21-,22-,25+,26+/m0/s1.
What are the key properties of (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine has a molecular weight of 376.59 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine is sourced from PubChem (CID 101057436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).