(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine

C19H27NOS — CID 59085012

IUPAC(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine
SMILESCc1ccsc1CN[C@H](COCc1ccccc1)CC(C)C
InChIInChI=1S/C19H27NOS/c1-15(2)11-18(20-12-19-16(3)9-10-22-19)14-21-13-17-7-5-4-6-8-17/h4-10,15,18,20H,11-14H2,1-3H3/t18-/m0/s1
InChIKeyVUDUXUVHQZIJFB-SFHVURJKSA-N
MW317.50 g/mol
LogP4.78
Rot. Bonds9

About (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine

(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine (PubChem CID 59085012) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine.

Molecular Properties

Compound Name(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine
PubChem CID59085012
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine
SMILESCc1ccsc1CN[C@H](COCc1ccccc1)CC(C)C
InChIInChI=1S/C19H27NOS/c1-15(2)11-18(20-12-19-16(3)9-10-22-19)14-21-13-17-7-5-4-6-8-17/h4-10,15,18,20H,11-14H2,1-3H3/t18-/m0/s1
InChIKeyVUDUXUVHQZIJFB-SFHVURJKSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2-methoxyphenyl)methyl]-4-methyl-1-phenylmethoxypentan-2-amine
CID 59084840
(2R)-4-methyl-1-phenylmethoxy-N-propan-2-ylpentan-2-amine
CID 168776237
(2R)-2-[(3-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 104922908
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511953
2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60957602
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
(2S)-4-methyl-1-phenylmethoxypentan-2-amine
CID 13228786
4-methyl-1-phenylmethoxypentan-2-amine
CID 13228785
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
(2S)-4-methyl-1-phenylmethoxypentan-2-amine;sulfane
CID 158419681
2-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophen-3-amine
CID 66385749
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine?
The IUPAC name of (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine (CID 59085012) is (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine.
What is the SMILES notation for (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine?
The canonical SMILES for (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine is Cc1ccsc1CN[C@H](COCc1ccccc1)CC(C)C.
What is the InChIKey of (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine?
The InChIKey is VUDUXUVHQZIJFB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27NOS/c1-15(2)11-18(20-12-19-16(3)9-10-22-19)14-21-13-17-7-5-4-6-8-17/h4-10,15,18,20H,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine?
(2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine has a molecular weight of 317.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-phenylmethoxypentan-2-amine is sourced from PubChem (CID 59085012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).