N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine

C19H30N2 — CID 62121210

IUPACN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC3CCCCC3C2)c(C)c1
InChIInChI=1S/C19H30N2/c1-3-20-13-16-8-9-19(15(2)12-16)21-11-10-17-6-4-5-7-18(17)14-21/h8-9,12,17-18,20H,3-7,10-11,13-14H2,1-2H3
InChIKeyADTYHWAHQKYSCX-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.12
Rot. Bonds4

About N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine

N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine (PubChem CID 62121210) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine
PubChem CID62121210
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC3CCCCC3C2)c(C)c1
InChIInChI=1S/C19H30N2/c1-3-20-13-16-8-9-19(15(2)12-16)21-11-10-17-6-4-5-7-18(17)14-21/h8-9,12,17-18,20H,3-7,10-11,13-14H2,1-2H3
InChIKeyADTYHWAHQKYSCX-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
CID 43620596
1-[4-(ethylaminomethyl)-2-methylphenyl]-4-methylpiperidin-3-ol
CID 102960877
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
CID 115560709
N-[[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62125093
N-[[4-(4-methoxypiperidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62120152
N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylphenyl]methyl]ethanamine
CID 62120512
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 55040407
[1-[4-(ethylaminomethyl)-2-methylphenyl]pyrrolidin-2-yl]methanol
CID 62121883
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
4-methyl-1-[2-methyl-4-(methylaminomethyl)phenyl]piperidin-3-ol
CID 102960910
3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 114679400
N-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62775219

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine (CID 62121210) is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine is CCNCc1ccc(N2CCC3CCCCC3C2)c(C)c1.
What is the InChIKey of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine?
The InChIKey is ADTYHWAHQKYSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-3-20-13-16-8-9-19(15(2)12-16)21-11-10-17-6-4-5-7-18(17)14-21/h8-9,12,17-18,20H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine?
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine has a molecular weight of 286.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 62121210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).