2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine

C21H32N2 — CID 167591291

IUPAC2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine
SMILESCCC(C)CN[C@@H](C)c1ccccc1.C[C@H](N)c1ccccc1
InChIInChI=1S/C13H21N.C8H11N/c1-4-11(2)10-14-12(3)13-8-6-5-7-9-13;1-7(9)8-5-3-2-4-6-8/h5-9,11-12,14H,4,10H2,1-3H3;2-7H,9H2,1H3/t11?,12-;7-/m00/s1
InChIKeyILUUHTQIWZIZLF-PDUCYPADSA-N
MW312.50 g/mol
LogP5.09
Rot. Bonds6

About 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine

2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine (PubChem CID 167591291) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine
PubChem CID167591291
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine
SMILESCCC(C)CN[C@@H](C)c1ccccc1.C[C@H](N)c1ccccc1
InChIInChI=1S/C13H21N.C8H11N/c1-4-11(2)10-14-12(3)13-8-6-5-7-9-13;1-7(9)8-5-3-2-4-6-8/h5-9,11-12,14H,4,10H2,1-3H3;2-7H,9H2,1H3/t11?,12-;7-/m00/s1
InChIKeyILUUHTQIWZIZLF-PDUCYPADSA-N
XLogP5.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
CID 91219857
2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
2-methyl-N-(3-phenylbutan-2-yl)butan-1-amine
CID 115887797
2-methyl-N-(1-pyridin-4-ylethyl)butan-1-amine
CID 43202297
3-methyl-4-(1-phenylethylamino)butanal;propane
CID 143136526
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 81370465
ethane;(1R)-1-phenylethanamine
CID 142977390
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
N-[1-(4-ethoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 43734730
N-[1-(4-butylphenyl)ethyl]-2-methylbutan-1-amine
CID 63477867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine?
The IUPAC name of 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine (CID 167591291) is 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine.
What is the SMILES notation for 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine?
The canonical SMILES for 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine is CCC(C)CN[C@@H](C)c1ccccc1.C[C@H](N)c1ccccc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine?
The InChIKey is ILUUHTQIWZIZLF-PDUCYPADSA-N. The full InChI is InChI=1S/C13H21N.C8H11N/c1-4-11(2)10-14-12(3)13-8-6-5-7-9-13;1-7(9)8-5-3-2-4-6-8/h5-9,11-12,14H,4,10H2,1-3H3;2-7H,9H2,1H3/t11?,12-;7-/m00/s1.
What are the key properties of 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine?
2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine has a molecular weight of 312.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine is sourced from PubChem (CID 167591291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).