1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine

C25H44N2 — CID 70993795

IUPAC1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CNCCCC1=CC=CCC1)NCC1CC=C(C(C)C)CC1
InChIInChI=1S/C25H44N2/c1-20(2)17-25(19-26-16-8-11-22-9-6-5-7-10-22)27-18-23-12-14-24(15-13-23)21(3)4/h5-6,9,14,20-21,23,25-27H,7-8,10-13,15-19H2,1-4H3
InChIKeyUVIMSUCONAHIMC-UHFFFAOYSA-N
MW372.64 g/mol
LogP6.02
Rot. Bonds12

About 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine

1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine (PubChem CID 70993795) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine
PubChem CID70993795
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CNCCCC1=CC=CCC1)NCC1CC=C(C(C)C)CC1
InChIInChI=1S/C25H44N2/c1-20(2)17-25(19-26-16-8-11-22-9-6-5-7-10-22)27-18-23-12-14-24(15-13-23)21(3)4/h5-6,9,14,20-21,23,25-27H,7-8,10-13,15-19H2,1-4H3
InChIKeyUVIMSUCONAHIMC-UHFFFAOYSA-N
XLogP6.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine?
The IUPAC name of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine (CID 70993795) is 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine.
What is the SMILES notation for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine?
The canonical SMILES for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine is CC(C)CC(CNCCCC1=CC=CCC1)NCC1CC=C(C(C)C)CC1.
What is the InChIKey of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine?
The InChIKey is UVIMSUCONAHIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2/c1-20(2)17-25(19-26-16-8-11-22-9-6-5-7-10-22)27-18-23-12-14-24(15-13-23)21(3)4/h5-6,9,14,20-21,23,25-27H,7-8,10-13,15-19H2,1-4H3.
What are the key properties of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine?
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine has a molecular weight of 372.64 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 70993795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).