(E)-N-propan-2-ylnon-3-en-7-yn-1-amine

C12H21N — CID 104813633

IUPAC(E)-N-propan-2-ylnon-3-en-7-yn-1-amine
SMILESCC#CCC/C=C/CCNC(C)C
InChIInChI=1S/C12H21N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h8-9,12-13H,6-7,10-11H2,1-3H3/b9-8+
InChIKeyYFVPYDIPKGOGQZ-CMDGGOBGSA-N
MW179.31 g/mol
LogP2.73
Rot. Bonds6

About (E)-N-propan-2-ylnon-3-en-7-yn-1-amine

(E)-N-propan-2-ylnon-3-en-7-yn-1-amine (PubChem CID 104813633) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (E)-N-propan-2-ylnon-3-en-7-yn-1-amine.

Molecular Properties

Compound Name(E)-N-propan-2-ylnon-3-en-7-yn-1-amine
PubChem CID104813633
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(E)-N-propan-2-ylnon-3-en-7-yn-1-amine
SMILESCC#CCC/C=C/CCNC(C)C
InChIInChI=1S/C12H21N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h8-9,12-13H,6-7,10-11H2,1-3H3/b9-8+
InChIKeyYFVPYDIPKGOGQZ-CMDGGOBGSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hexenylamine, N,1-dimethyl-
CID 6435019
(5Z)-2-methyl-2,3,4,7,8,9-hexahydro-1H-azonine
CID 55286801
(E)-5-fluoro-N-hex-3-yn-2-ylhex-2-en-3-amine
CID 134504340
4,9-Decadien-2-amine, N-butyl-
CID 5369244
4,7,9-Decatrien-2-amine, N-butyl-
CID 5369245
(E)-N-prop-2-ynylnon-5-en-2-amine
CID 12123082
(E)-N-propylpent-3-en-1-amine
CID 13800669
N-methylhept-5-en-2-amine
CID 49626
(E)-N-[(E)-hex-3-enyl]hex-3-en-1-amine
CID 18512636
N-propan-2-ylpent-4-en-2-amine
CID 21205791
N-pent-4-en-2-ylpent-4-en-2-amine
CID 21889381
(E)-N-[(E)-hex-4-enyl]hex-4-en-1-amine
CID 22764249

Frequently Asked Questions

What is the IUPAC name of (E)-N-propan-2-ylnon-3-en-7-yn-1-amine?
The IUPAC name of (E)-N-propan-2-ylnon-3-en-7-yn-1-amine (CID 104813633) is (E)-N-propan-2-ylnon-3-en-7-yn-1-amine.
What is the SMILES notation for (E)-N-propan-2-ylnon-3-en-7-yn-1-amine?
The canonical SMILES for (E)-N-propan-2-ylnon-3-en-7-yn-1-amine is CC#CCC/C=C/CCNC(C)C.
What is the InChIKey of (E)-N-propan-2-ylnon-3-en-7-yn-1-amine?
The InChIKey is YFVPYDIPKGOGQZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h8-9,12-13H,6-7,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-N-propan-2-ylnon-3-en-7-yn-1-amine?
(E)-N-propan-2-ylnon-3-en-7-yn-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propan-2-ylnon-3-en-7-yn-1-amine is sourced from PubChem (CID 104813633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).