3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine

C16H26N2 — CID 81011975

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C16H26N2/c1-4-17-11-13(2)14(3)18-10-9-15-7-5-6-8-16(15)12-18/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyKOMIWXZUYNQHHQ-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.68
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine (PubChem CID 81011975) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine
PubChem CID81011975
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C16H26N2/c1-4-17-11-13(2)14(3)18-10-9-15-7-5-6-8-16(15)12-18/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyKOMIWXZUYNQHHQ-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpentan-1-amine
CID 83042404
2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 86055539
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine (CID 81011975) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine is CCNCC(C)C(C)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine?
The InChIKey is KOMIWXZUYNQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-17-11-13(2)14(3)18-10-9-15-7-5-6-8-16(15)12-18/h5-8,13-14,17H,4,9-12H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 81011975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).