N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine

C10H12N2 — CID 142416737

IUPACN-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1=CCC#CC=N1
InChIInChI=1S/C10H12N2/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,6,8,11H,1,4,7,9H2
InChIKeyKAFMDZZYWXCUJD-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.12
Rot. Bonds4

About N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine

N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine (PubChem CID 142416737) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine
PubChem CID142416737
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC NameN-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1=CCC#CC=N1
InChIInChI=1S/C10H12N2/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,6,8,11H,1,4,7,9H2
InChIKeyKAFMDZZYWXCUJD-UHFFFAOYSA-N
XLogP1.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
CID 142928492
N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine
CID 144519148
(7Z,10aS)-6-iodo-9,10-didehydro-1,2,6,10a-tetrahydrocycloocta[b]pyrazine
CID 173673492

Frequently Asked Questions

What is the IUPAC name of N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine (CID 142416737) is N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine is C=CCNCC1=CCC#CC=N1.
What is the InChIKey of N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is KAFMDZZYWXCUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,6,8,11H,1,4,7,9H2.
What are the key properties of N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine?
N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 160.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 142416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).