4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline

C17H26N2 — CID 102726820

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
SMILESCc1cc(CN2CCC[C@H]3CCCC[C@H]32)ccc1N
InChIInChI=1S/C17H26N2/c1-13-11-14(8-9-16(13)18)12-19-10-4-6-15-5-2-3-7-17(15)19/h8-9,11,15,17H,2-7,10,12,18H2,1H3/t15-,17-/m1/s1
InChIKeyLZENZYBNIVAMDN-NVXWUHKLSA-N
MW258.41 g/mol
LogP3.73
Rot. Bonds2

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline (PubChem CID 102726820) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
PubChem CID102726820
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
SMILESCc1cc(CN2CCC[C@H]3CCCC[C@H]32)ccc1N
InChIInChI=1S/C17H26N2/c1-13-11-14(8-9-16(13)18)12-19-10-4-6-15-5-2-3-7-17(15)19/h8-9,11,15,17H,2-7,10,12,18H2,1H3/t15-,17-/m1/s1
InChIKeyLZENZYBNIVAMDN-NVXWUHKLSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-fluoroaniline
CID 82747102
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-bromophenol
CID 82982172
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
CID 102728495
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
4-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368664
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-pyridinyl]methanamine
CID 63888042
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine
CID 65348371
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
CID 2846006

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline (CID 102726820) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline is Cc1cc(CN2CCC[C@H]3CCCC[C@H]32)ccc1N.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline?
The InChIKey is LZENZYBNIVAMDN-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-11-14(8-9-16(13)18)12-19-10-4-6-15-5-2-3-7-17(15)19/h8-9,11,15,17H,2-7,10,12,18H2,1H3/t15-,17-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline has a molecular weight of 258.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 102726820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).