2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine

C16H19N3 — CID 145471824

IUPAC2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine
SMILESC=C1C(=C)C(N2CCc3ccc(CN)cc3C2)=C1N
InChIInChI=1S/C16H19N3/c1-10-11(2)16(15(10)18)19-6-5-13-4-3-12(8-17)7-14(13)9-19/h3-4,7H,1-2,5-6,8-9,17-18H2
InChIKeyLKWNHYFRPXKRAW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.80
Rot. Bonds2

About 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine

2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine (PubChem CID 145471824) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine.

Molecular Properties

Compound Name2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine
PubChem CID145471824
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine
SMILESC=C1C(=C)C(N2CCc3ccc(CN)cc3C2)=C1N
InChIInChI=1S/C16H19N3/c1-10-11(2)16(15(10)18)19-6-5-13-4-3-12(8-17)7-14(13)9-19/h3-4,7H,1-2,5-6,8-9,17-18H2
InChIKeyLKWNHYFRPXKRAW-UHFFFAOYSA-N
XLogP1.80
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-ylmethanamine;hydrochloride
CID 18993882
(2-methyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82502825
5-(aminomethyl)-2-piperidin-1-ylaniline
CID 82506966
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143273134
3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 59802949
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
(2-prop-2-enyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82504497
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid
CID 160754978
3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one
CID 143273029
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
CID 158554779
5-(aminomethyl)-2,3-dihydroindole-1-carbaldehyde
CID 82503449
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
CID 158168227

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine?
The IUPAC name of 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine (CID 145471824) is 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine.
What is the SMILES notation for 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine?
The canonical SMILES for 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine is C=C1C(=C)C(N2CCc3ccc(CN)cc3C2)=C1N.
What is the InChIKey of 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine?
The InChIKey is LKWNHYFRPXKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-10-11(2)16(15(10)18)19-6-5-13-4-3-12(8-17)7-14(13)9-19/h3-4,7H,1-2,5-6,8-9,17-18H2.
What are the key properties of 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine?
2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine has a molecular weight of 253.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine is sourced from PubChem (CID 145471824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).