1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine

C17H27BrN2S — CID 107459852

IUPAC1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27BrN2S/c1-4-15(19)11-13-5-6-14(18)12-16(13)20-8-7-17(2,3)21-10-9-20/h5-6,12,15H,4,7-11,19H2,1-3H3
InChIKeyBZJOEFDXIRFWQI-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine

1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine (PubChem CID 107459852) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
PubChem CID107459852
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC Name1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27BrN2S/c1-4-15(19)11-13-5-6-14(18)12-16(13)20-8-7-17(2,3)21-10-9-20/h5-6,12,15H,4,7-11,19H2,1-3H3
InChIKeyBZJOEFDXIRFWQI-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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Related Compounds

1-(4-bromo-2-piperidin-1-ylphenyl)butan-2-amine
CID 63785603
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]butan-2-amine
CID 63787411
1-[4-bromo-2-(4-propan-2-ylpiperidin-1-yl)phenyl]butan-2-amine
CID 103503911
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
CID 113233595
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107455345
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114862009
1-(4-bromo-2-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787239
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
1-[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793471

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine (CID 107459852) is 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Br)cc1N1CCSC(C)(C)CC1.
What is the InChIKey of 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine?
The InChIKey is BZJOEFDXIRFWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-4-15(19)11-13-5-6-14(18)12-16(13)20-8-7-17(2,3)21-10-9-20/h5-6,12,15H,4,7-11,19H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine?
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]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-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine is sourced from PubChem (CID 107459852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).