1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine

C17H27BrN2S — CID 107453294

IUPAC1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Br)c1)N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27BrN2S/c1-4-15(19)16(13-6-5-7-14(18)12-13)20-9-8-17(2,3)21-11-10-20/h5-7,12,15-16H,4,8-11,19H2,1-3H3
InChIKeyUMPRKMKGZDXQGH-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.45
Rot. Bonds4

About 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine

1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine (PubChem CID 107453294) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine
PubChem CID107453294
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC Name1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Br)c1)N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27BrN2S/c1-4-15(19)16(13-6-5-7-14(18)12-13)20-9-8-17(2,3)21-11-10-20/h5-7,12,15-16H,4,8-11,19H2,1-3H3
InChIKeyUMPRKMKGZDXQGH-UHFFFAOYSA-N
XLogP4.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine (CID 107453294) is 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine is CCC(N)C(c1cccc(Br)c1)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine?
The InChIKey is UMPRKMKGZDXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-4-15(19)16(13-6-5-7-14(18)12-13)20-9-8-17(2,3)21-11-10-20/h5-7,12,15-16H,4,8-11,19H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine?
1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine has a molecular weight of 371.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine is sourced from PubChem (CID 107453294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).