N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine

C17H25N — CID 130293603

IUPACN-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine
SMILESC#CCCC(CC)NC(=C)CCC1=CC=CCC1
InChIInChI=1S/C17H25N/c1-4-6-12-17(5-2)18-15(3)13-14-16-10-8-7-9-11-16/h1,7-8,10,17-18H,3,5-6,9,11-14H2,2H3
InChIKeyFEBMLIQWSYJKNZ-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.34
Rot. Bonds8

About N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine

N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine (PubChem CID 130293603) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine
PubChem CID130293603
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC NameN-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine
SMILESC#CCCC(CC)NC(=C)CCC1=CC=CCC1
InChIInChI=1S/C17H25N/c1-4-6-12-17(5-2)18-15(3)13-14-16-10-8-7-9-11-16/h1,7-8,10,17-18H,3,5-6,9,11-14H2,2H3
InChIKeyFEBMLIQWSYJKNZ-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
CID 139308109
(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine
CID 146537412
(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine
CID 166896741
(3Z)-N-propan-2-yl-3-prop-2-enylidenecyclohexen-1-amine
CID 134948808
N-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-amine
CID 58618049
N-ethyl-3-ethynylcyclohexa-1,3-dien-1-amine
CID 88274684
4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 88957650
2,4-dimethyl-N-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 89037624
(5E,7E)-N-ethyl-8-(2-ethylcyclopropen-1-yl)deca-5,7,9-trien-5-amine
CID 89067155
4-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbut-1-en-2-amine
CID 89168426
N,N-diethyl-4-[1-[4-(ethylamino)cyclohexa-1,5-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-amine
CID 89293553
8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine
CID 123801675

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine?
The IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine (CID 130293603) is N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine.
What is the SMILES notation for N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine?
The canonical SMILES for N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine is C#CCCC(CC)NC(=C)CCC1=CC=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine?
The InChIKey is FEBMLIQWSYJKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-4-6-12-17(5-2)18-15(3)13-14-16-10-8-7-9-11-16/h1,7-8,10,17-18H,3,5-6,9,11-14H2,2H3.
What are the key properties of N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine?
N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine has a molecular weight of 243.39 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine is sourced from PubChem (CID 130293603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).