2,5,5-trimethyl-N-propylhept-2-en-4-amine

C13H27N — CID 105004983

IUPAC2,5,5-trimethyl-N-propylhept-2-en-4-amine
SMILESCCCNC(C=C(C)C)C(C)(C)CC
InChIInChI=1S/C13H27N/c1-7-9-14-12(10-11(3)4)13(5,6)8-2/h10,12,14H,7-9H2,1-6H3
InChIKeyAKOHSNQKWVERHB-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.76
Rot. Bonds6

About 2,5,5-trimethyl-N-propylhept-2-en-4-amine

2,5,5-trimethyl-N-propylhept-2-en-4-amine (PubChem CID 105004983) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 2,5,5-trimethyl-N-propylhept-2-en-4-amine.

Molecular Properties

Compound Name2,5,5-trimethyl-N-propylhept-2-en-4-amine
PubChem CID105004983
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name2,5,5-trimethyl-N-propylhept-2-en-4-amine
SMILESCCCNC(C=C(C)C)C(C)(C)CC
InChIInChI=1S/C13H27N/c1-7-9-14-12(10-11(3)4)13(5,6)8-2/h10,12,14H,7-9H2,1-6H3
InChIKeyAKOHSNQKWVERHB-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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

1-cyclopropyl-3-methyl-N-propylbut-2-en-1-amine
CID 79189738
N-(3,3-dimethyl-1-oxopentan-2-yl)acetamide
CID 142109674
4-methyl-1-(4-methylphenyl)-N-propylpent-3-en-2-amine
CID 79191073
N,N-diethyl-3-hydrazinyl-2,5-dimethylhex-4-en-2-amine
CID 105239432
N-ethyl-2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-amine
CID 79177314
1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004562
1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004857
1-cycloheptyl-2,2-dimethyl-N-propylbutan-1-amine
CID 105027902
1-(5-fluoro-2-pyridinyl)-3-methyl-N-propylbut-2-en-1-amine
CID 79712711
1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 106692487
1-(1-adamantyl)-4-methyl-N-propylpent-3-en-2-amine
CID 105004820
1-(1-methoxycyclobutyl)-3-methyl-N-propylbut-2-en-1-amine
CID 116714928

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-N-propylhept-2-en-4-amine?
The IUPAC name of 2,5,5-trimethyl-N-propylhept-2-en-4-amine (CID 105004983) is 2,5,5-trimethyl-N-propylhept-2-en-4-amine.
What is the SMILES notation for 2,5,5-trimethyl-N-propylhept-2-en-4-amine?
The canonical SMILES for 2,5,5-trimethyl-N-propylhept-2-en-4-amine is CCCNC(C=C(C)C)C(C)(C)CC.
What is the InChIKey of 2,5,5-trimethyl-N-propylhept-2-en-4-amine?
The InChIKey is AKOHSNQKWVERHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-7-9-14-12(10-11(3)4)13(5,6)8-2/h10,12,14H,7-9H2,1-6H3.
What are the key properties of 2,5,5-trimethyl-N-propylhept-2-en-4-amine?
2,5,5-trimethyl-N-propylhept-2-en-4-amine has a molecular weight of 197.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-N-propylhept-2-en-4-amine is sourced from PubChem (CID 105004983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).