N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine

C16H25NO — CID 81374337

IUPACN-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCc1ccccc1[C@H](C)NCCCC1CCCO1
InChIInChI=1S/C16H25NO/c1-13-7-3-4-10-16(13)14(2)17-11-5-8-15-9-6-12-18-15/h3-4,7,10,14-15,17H,5-6,8-9,11-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyGZXGIDCJPPEQPB-MLCCFXAWSA-N
MW247.38 g/mol
LogP3.60
Rot. Bonds6

About N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine

N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 81374337) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID81374337
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCc1ccccc1[C@H](C)NCCCC1CCCO1
InChIInChI=1S/C16H25NO/c1-13-7-3-4-10-16(13)14(2)17-11-5-8-15-9-6-12-18-15/h3-4,7,10,14-15,17H,5-6,8-9,11-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyGZXGIDCJPPEQPB-MLCCFXAWSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 68816836
1-(2-methylphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54940082
1-(2,5-dimethylphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 54917016
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81347586
1-(2-bromophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983659
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
2-(2-methylphenyl)-5-(oxolan-2-yl)-N-propylpentan-1-amine
CID 79424185
N-tert-butyl-2-(2-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79424138
2-(2-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79421800
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
1-[[(1R)-1-(2-methylphenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81364457
3-(oxolan-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 65161041

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine (CID 81374337) is N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine is Cc1ccccc1[C@H](C)NCCCC1CCCO1.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is GZXGIDCJPPEQPB-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-7-3-4-10-16(13)14(2)17-11-5-8-15-9-6-12-18-15/h3-4,7,10,14-15,17H,5-6,8-9,11-12H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine?
N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 81374337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).