N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine

C17H27ClN2S — CID 107457004

IUPACN-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27ClN2S/c1-13(2)19-12-14-11-15(18)5-6-16(14)20-8-7-17(3,4)21-10-9-20/h5-6,11,13,19H,7-10,12H2,1-4H3
InChIKeyCVYCCZOBZTVFIN-UHFFFAOYSA-N
MW326.94 g/mol
LogP4.56
Rot. Bonds4

About N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine

N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 107457004) has the molecular formula C17H27ClN2S and a molecular weight of 326.94 g/mol. Its IUPAC name is N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
PubChem CID107457004
Molecular FormulaC17H27ClN2S
Molecular Weight326.94 g/mol
Exact Mass326.16
IUPAC NameN-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H27ClN2S/c1-13(2)19-12-14-11-15(18)5-6-16(14)20-8-7-17(3,4)21-10-9-20/h5-6,11,13,19H,7-10,12H2,1-4H3
InChIKeyCVYCCZOBZTVFIN-UHFFFAOYSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 114853783
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 114853445
1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851889
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81103994

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine (CID 107457004) is N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1N1CCSC(C)(C)CC1.
What is the InChIKey of N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is CVYCCZOBZTVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2S/c1-13(2)19-12-14-11-15(18)5-6-16(14)20-8-7-17(3,4)21-10-9-20/h5-6,11,13,19H,7-10,12H2,1-4H3.
What are the key properties of N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 326.94 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).