N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine

C19H40N2 — CID 146650917

IUPACN'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine
SMILESC=CCC(C)(C)C(CCNCCCCNC)CC(C)(C)C
InChIInChI=1S/C19H40N2/c1-8-12-19(5,6)17(16-18(2,3)4)11-15-21-14-10-9-13-20-7/h8,17,20-21H,1,9-16H2,2-7H3
InChIKeyYQVCNIHIOIYCJD-UHFFFAOYSA-N
MW296.54 g/mol
LogP4.62
Rot. Bonds12

About N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine

N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine (PubChem CID 146650917) has the molecular formula C19H40N2 and a molecular weight of 296.54 g/mol. Its IUPAC name is N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine
PubChem CID146650917
Molecular FormulaC19H40N2
Molecular Weight296.54 g/mol
Exact Mass296.32
IUPAC NameN'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine
SMILESC=CCC(C)(C)C(CCNCCCCNC)CC(C)(C)C
InChIInChI=1S/C19H40N2/c1-8-12-19(5,6)17(16-18(2,3)4)11-15-21-14-10-9-13-20-7/h8,17,20-21H,1,9-16H2,2-7H3
InChIKeyYQVCNIHIOIYCJD-UHFFFAOYSA-N
XLogP4.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 54.62
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 N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine (CID 146650917) is N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine is C=CCC(C)(C)C(CCNCCCCNC)CC(C)(C)C.
What is the InChIKey of N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine?
The InChIKey is YQVCNIHIOIYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2/c1-8-12-19(5,6)17(16-18(2,3)4)11-15-21-14-10-9-13-20-7/h8,17,20-21H,1,9-16H2,2-7H3.
What are the key properties of N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine?
N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine has a molecular weight of 296.54 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2,2-dimethylpropyl)-4,4-dimethylhept-6-enyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 146650917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).