5,6,6-trimethyl-N-propylhept-1-en-3-amine

C13H27N — CID 105000976

IUPAC5,6,6-trimethyl-N-propylhept-1-en-3-amine
SMILESC=CC(CC(C)C(C)(C)C)NCCC
InChIInChI=1S/C13H27N/c1-7-9-14-12(8-2)10-11(3)13(4,5)6/h8,11-12,14H,2,7,9-10H2,1,3-6H3
InChIKeySKPOJVOZLAAJLT-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.61
Rot. Bonds6

About 5,6,6-trimethyl-N-propylhept-1-en-3-amine

5,6,6-trimethyl-N-propylhept-1-en-3-amine (PubChem CID 105000976) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 5,6,6-trimethyl-N-propylhept-1-en-3-amine.

Molecular Properties

Compound Name5,6,6-trimethyl-N-propylhept-1-en-3-amine
PubChem CID105000976
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name5,6,6-trimethyl-N-propylhept-1-en-3-amine
SMILESC=CC(CC(C)C(C)(C)C)NCCC
InChIInChI=1S/C13H27N/c1-7-9-14-12(8-2)10-11(3)13(4,5)6/h8,11-12,14H,2,7,9-10H2,1,3-6H3
InChIKeySKPOJVOZLAAJLT-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-propylhept-1-en-3-amine
CID 105000936
4,5,5-trimethyl-N-propylhexan-2-amine
CID 64718550
2,2,3-trimethyl-N-propyldodecan-5-amine
CID 115832322
N-ethyl-2,2,5,6,6-pentamethylheptan-3-amine
CID 115854187
1-(1,3-dioxolan-2-yl)-N-propylbut-3-en-2-amine
CID 103546903
N-propylhepta-1,6-dien-4-amine
CID 88756960
5-ethyl-2,2-dimethyl-N-propylheptan-3-amine
CID 82923495
1-(furan-2-yl)-3,4,4-trimethyl-N-propylpentan-1-amine
CID 63833258
4,4,5-trimethyl-N-propylheptan-2-amine
CID 79446561
N-ethyl-2,5,6,6-tetramethylheptan-3-amine
CID 114978235
5-ethoxy-6,6-dimethyl-N-propylhept-1-en-4-amine
CID 116725935
1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
CID 115484152

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethyl-N-propylhept-1-en-3-amine?
The IUPAC name of 5,6,6-trimethyl-N-propylhept-1-en-3-amine (CID 105000976) is 5,6,6-trimethyl-N-propylhept-1-en-3-amine.
What is the SMILES notation for 5,6,6-trimethyl-N-propylhept-1-en-3-amine?
The canonical SMILES for 5,6,6-trimethyl-N-propylhept-1-en-3-amine is C=CC(CC(C)C(C)(C)C)NCCC.
What is the InChIKey of 5,6,6-trimethyl-N-propylhept-1-en-3-amine?
The InChIKey is SKPOJVOZLAAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-7-9-14-12(8-2)10-11(3)13(4,5)6/h8,11-12,14H,2,7,9-10H2,1,3-6H3.
What are the key properties of 5,6,6-trimethyl-N-propylhept-1-en-3-amine?
5,6,6-trimethyl-N-propylhept-1-en-3-amine has a molecular weight of 197.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethyl-N-propylhept-1-en-3-amine is sourced from PubChem (CID 105000976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).