1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine

C12H18N2 — CID 142224867

IUPAC1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine
SMILESC=CCNC(C)NC1=CCC=CC=C1
InChIInChI=1S/C12H18N2/c1-3-10-13-11(2)14-12-8-6-4-5-7-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3
InChIKeyQVNASVTWNIHNPJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.10
Rot. Bonds5

About 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine

1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine (PubChem CID 142224867) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine
PubChem CID142224867
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine
SMILESC=CCNC(C)NC1=CCC=CC=C1
InChIInChI=1S/C12H18N2/c1-3-10-13-11(2)14-12-8-6-4-5-7-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3
InChIKeyQVNASVTWNIHNPJ-UHFFFAOYSA-N
XLogP2.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine
CID 142256460
N-prop-2-enylpropan-2-amine
CID 520711
N-prop-2-enylpropan-2-amine
CID 159979595
5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine
CID 144649841
N,N-dimethyl-4-[1-(prop-2-enylamino)ethyl]aniline
CID 43755380
N-phenylcyclohepta-1,4,6-trien-1-amine
CID 142428627
4-[1-(prop-2-enylamino)ethyl]phenol
CID 43189554
2-[1-(prop-2-enylamino)ethyl]benzene-1,3-diol
CID 107710273
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-en-1-amine
CID 43177065
N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 43177064
(2S)-1-phenyl-N-prop-2-enylpropan-2-amine
CID 101179457
cyclopenta-1,3-diene;prop-1-ene
CID 21266721

Frequently Asked Questions

What is the IUPAC name of 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine?
The IUPAC name of 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine (CID 142224867) is 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine.
What is the SMILES notation for 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine?
The canonical SMILES for 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine is C=CCNC(C)NC1=CCC=CC=C1.
What is the InChIKey of 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine?
The InChIKey is QVNASVTWNIHNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-10-13-11(2)14-12-8-6-4-5-7-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3.
What are the key properties of 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine?
1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine has a molecular weight of 190.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-cyclohepta-1,4,6-trien-1-yl-1-N-prop-2-enylethane-1,1-diamine is sourced from PubChem (CID 142224867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).