N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine

C14H18N2 — CID 130450111

IUPACN-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine
SMILESC=NCC#CCN(CC)C1=CC=CC=CC1
InChIInChI=1S/C14H18N2/c1-3-16(13-9-8-12-15-2)14-10-6-4-5-7-11-14/h4-7,10H,2-3,11-13H2,1H3
InChIKeyJLCJNKXBGSNKTO-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.41
Rot. Bonds4

About N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine

N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine (PubChem CID 130450111) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine
PubChem CID130450111
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC NameN-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine
SMILESC=NCC#CCN(CC)C1=CC=CC=CC1
InChIInChI=1S/C14H18N2/c1-3-16(13-9-8-12-15-2)14-10-6-4-5-7-11-14/h4-7,10H,2-3,11-13H2,1H3
InChIKeyJLCJNKXBGSNKTO-UHFFFAOYSA-N
XLogP2.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-4-fluoro-3-(methylideneamino)-N,N-dipropylhepta-3,5-dien-1-amine
CID 139471562
Hepta-3,5-dien-3-yl-methyl-methylideneazanium
CID 123341973
(Z)-N,N-dimethyl-2-(1-methyl-2,3-dihydroazepin-7-yl)ethenamine
CID 134365652
(3Z)-N,N-dimethyl-3-(methylideneamino)hexa-3,5-dien-1-amine
CID 143071601
N-methyl-N-[(3Z)-4-(methylideneamino)hexa-1,3,5-trien-3-yl]cyclohepta-1,4,6-trien-1-amine
CID 143444944
(3Z)-N,N-dimethyl-3-(methylideneamino)hexa-3,5-dien-1-amine;ethane
CID 143687581
N-methyl-2-(methylideneamino)-N-propan-2-ylcyclohepta-1,3,6-trien-1-amine
CID 144536924
N-[(Z)-3-(2H-pyridin-1-yl)pent-2-en-2-yl]methanimine
CID 163367804
N,N-diethylcyclohepta-1,3,5-trien-1-amine
CID 21764627

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine (CID 130450111) is N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine is C=NCC#CCN(CC)C1=CC=CC=CC1.
What is the InChIKey of N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine?
The InChIKey is JLCJNKXBGSNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-3-16(13-9-8-12-15-2)14-10-6-4-5-7-11-14/h4-7,10H,2-3,11-13H2,1H3.
What are the key properties of N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine?
N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine has a molecular weight of 214.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(methylideneamino)but-2-ynyl]cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 130450111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).