3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine

C21H43N — CID 134217954

IUPAC3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine
SMILESCC=CC(C)(C(C)C)C(C)CCNCCCC(C)(C)C(C)C
InChIInChI=1S/C21H43N/c1-10-13-21(9,18(4)5)19(6)12-16-22-15-11-14-20(7,8)17(2)3/h10,13,17-19,22H,11-12,14-16H2,1-9H3
InChIKeyRVQBRPPMSZOQAK-UHFFFAOYSA-N
MW309.58 g/mol
LogP6.30
Rot. Bonds11

About 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine

3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine (PubChem CID 134217954) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine.

Molecular Properties

Compound Name3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine
PubChem CID134217954
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC Name3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine
SMILESCC=CC(C)(C(C)C)C(C)CCNCCCC(C)(C)C(C)C
InChIInChI=1S/C21H43N/c1-10-13-21(9,18(4)5)19(6)12-16-22-15-11-14-20(7,8)17(2)3/h10,13,17-19,22H,11-12,14-16H2,1-9H3
InChIKeyRVQBRPPMSZOQAK-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine?
The IUPAC name of 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine (CID 134217954) is 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine.
What is the SMILES notation for 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine?
The canonical SMILES for 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine is CC=CC(C)(C(C)C)C(C)CCNCCCC(C)(C)C(C)C.
What is the InChIKey of 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine?
The InChIKey is RVQBRPPMSZOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N/c1-10-13-21(9,18(4)5)19(6)12-16-22-15-11-14-20(7,8)17(2)3/h10,13,17-19,22H,11-12,14-16H2,1-9H3.
What are the key properties of 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine?
3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine has a molecular weight of 309.58 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-propan-2-yl-N-(4,4,5-trimethylhexyl)hept-5-en-1-amine is sourced from PubChem (CID 134217954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).