N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine

C27H38N2 — CID 143309254

IUPACN-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine
SMILESC=C(CCc1ccc(C)cc1)NCNc1ccc(C(CCCCC)=C(C)C)cc1
InChIInChI=1S/C27H38N2/c1-6-7-8-9-27(21(2)3)25-16-18-26(19-17-25)29-20-28-23(5)12-15-24-13-10-22(4)11-14-24/h10-11,13-14,16-19,28-29H,5-9,12,15,20H2,1-4H3
InChIKeyRQMUZBZJMOJDMU-UHFFFAOYSA-N
MW390.62 g/mol
LogP7.47
Rot. Bonds12

About N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine

N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine (PubChem CID 143309254) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine.

Molecular Properties

Compound NameN-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine
PubChem CID143309254
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC NameN-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine
SMILESC=C(CCc1ccc(C)cc1)NCNc1ccc(C(CCCCC)=C(C)C)cc1
InChIInChI=1S/C27H38N2/c1-6-7-8-9-27(21(2)3)25-16-18-26(19-17-25)29-20-28-23(5)12-15-24-13-10-22(4)11-14-24/h10-11,13-14,16-19,28-29H,5-9,12,15,20H2,1-4H3
InChIKeyRQMUZBZJMOJDMU-UHFFFAOYSA-N
XLogP7.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 62331325
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4-methyl-N-(4-nonylphenyl)aniline
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4-methyl-N-(4-octylphenyl)aniline
CID 20625735
1-butyl-4-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]benzene
CID 58428364
1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
CID 138455661
1-methyl-4-octylbenzene
CID 11052746
4-butyl-N-(4-methylphenyl)benzamide;prop-1-ene
CID 142028227
4-methyl-N-octylaniline
CID 11816856
1-methyl-4-(3-methylidenepentyl)benzene
CID 18956749
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine?
The IUPAC name of N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine (CID 143309254) is N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine.
What is the SMILES notation for N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine?
The canonical SMILES for N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine is C=C(CCc1ccc(C)cc1)NCNc1ccc(C(CCCCC)=C(C)C)cc1.
What is the InChIKey of N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine?
The InChIKey is RQMUZBZJMOJDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2/c1-6-7-8-9-27(21(2)3)25-16-18-26(19-17-25)29-20-28-23(5)12-15-24-13-10-22(4)11-14-24/h10-11,13-14,16-19,28-29H,5-9,12,15,20H2,1-4H3.
What are the key properties of N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine?
N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine has a molecular weight of 390.62 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyloct-2-en-3-yl)phenyl]-N'-[4-(4-methylphenyl)but-1-en-2-yl]methanediamine is sourced from PubChem (CID 143309254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).