3,3-dimethyl-5-methylidene-N-propylheptan-1-amine

C13H27N — CID 81021780

IUPAC3,3-dimethyl-5-methylidene-N-propylheptan-1-amine
SMILESC=C(CC)CC(C)(C)CCNCCC
InChIInChI=1S/C13H27N/c1-6-9-14-10-8-13(4,5)11-12(3)7-2/h14H,3,6-11H2,1-2,4-5H3
InChIKeyAVTDULIBUKHNTM-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.76
Rot. Bonds8

About 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine

3,3-dimethyl-5-methylidene-N-propylheptan-1-amine (PubChem CID 81021780) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-5-methylidene-N-propylheptan-1-amine
PubChem CID81021780
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name3,3-dimethyl-5-methylidene-N-propylheptan-1-amine
SMILESC=C(CC)CC(C)(C)CCNCCC
InChIInChI=1S/C13H27N/c1-6-9-14-10-8-13(4,5)11-12(3)7-2/h14H,3,6-11H2,1-2,4-5H3
InChIKeyAVTDULIBUKHNTM-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-propyldodecan-1-amine
CID 81022998
5-methylidene-N-propylheptan-1-amine
CID 66039759
4,4-dimethyl-6-methylideneoctan-2-amine
CID 66038569
3,3-dimethyl-5-methylideneheptanoic acid
CID 81004122
3,3-dimethyl-N-propyloct-6-yn-1-amine
CID 104813839
4-methoxy-3,3-dimethyl-N-propylbutan-1-amine;peroxyformic acid
CID 145016284
6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine
CID 81022072
methane;2,5,5-trimethyl-3,7-dimethylidenenonane
CID 160593852
N,3,3,5-tetramethylhex-5-en-1-amine
CID 81023086
N-(3,3-dimethylbutyl)-3,3-dimethylpentan-1-amine
CID 170291391
2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride
CID 173220429
N,2,2-trimethyl-4-methylideneoctan-1-amine
CID 175614225

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine?
The IUPAC name of 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine (CID 81021780) is 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine.
What is the SMILES notation for 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine?
The canonical SMILES for 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine is C=C(CC)CC(C)(C)CCNCCC.
What is the InChIKey of 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine?
The InChIKey is AVTDULIBUKHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-6-9-14-10-8-13(4,5)11-12(3)7-2/h14H,3,6-11H2,1-2,4-5H3.
What are the key properties of 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine?
3,3-dimethyl-5-methylidene-N-propylheptan-1-amine has a molecular weight of 197.37 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-methylidene-N-propylheptan-1-amine is sourced from PubChem (CID 81021780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).