(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine

C16H27NO — CID 81360285

IUPAC(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NCCOCCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-13(2)8-10-18-11-9-17-15(4)16-7-5-6-14(3)12-16/h5-7,12-13,15,17H,8-11H2,1-4H3/t15-/m0/s1
InChIKeyANBOXAQVDHIKCL-HNNXBMFYSA-N
MW249.40 g/mol
LogP3.71
Rot. Bonds8

About (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine

(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine (PubChem CID 81360285) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
PubChem CID81360285
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NCCOCCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-13(2)8-10-18-11-9-17-15(4)16-7-5-6-14(3)12-16/h5-7,12-13,15,17H,8-11H2,1-4H3/t15-/m0/s1
InChIKeyANBOXAQVDHIKCL-HNNXBMFYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.71
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

(1R)-1-(3-methylphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452285
(1S)-N-(2-butoxyethyl)-1-(3-methylphenyl)ethanamine
CID 81361060
N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
N-ethyl-3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-amine
CID 55095072
3-(2-methoxyethoxy)-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43770898
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890
3-ethoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360459
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416931
N-[(1R)-1-(3-methylphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81361125
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine (CID 81360285) is (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine is Cc1cccc([C@H](C)NCCOCCC(C)C)c1.
What is the InChIKey of (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is ANBOXAQVDHIKCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)8-10-18-11-9-17-15(4)16-7-5-6-14(3)12-16/h5-7,12-13,15,17H,8-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine?
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 249.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 81360285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).