N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine

C16H26N2S — CID 55056359

IUPACN,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNCC(C)(CN1CCCSCC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-16(13-17-2,15-7-4-3-5-8-15)14-18-9-6-11-19-12-10-18/h3-5,7-8,17H,6,9-14H2,1-2H3
InChIKeyBHHQISLEKDMXIO-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.60
Rot. Bonds5

About N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine

N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 55056359) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID55056359
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNCC(C)(CN1CCCSCC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-16(13-17-2,15-7-4-3-5-8-15)14-18-9-6-11-19-12-10-18/h3-5,7-8,17H,6,9-14H2,1-2H3
InChIKeyBHHQISLEKDMXIO-UHFFFAOYSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62271130
2-methyl-2-phenyl-N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62261570
3-(4,4-dimethylazepan-1-yl)-N,2-dimethyl-2-phenylpropan-1-amine
CID 65282057
N,N-dimethyl-1-[2-methyl-3-(methylamino)-2-phenylpropyl]piperidin-4-amine
CID 62257862
N,2-dimethyl-2-phenyl-3-(4-propylpiperidin-1-yl)propan-1-amine
CID 62257926
2-methyl-2-phenyl-N-propan-2-yl-3-pyrrolidin-1-ylpropan-1-amine
CID 62262976
3-(azocan-1-yl)-N-ethyl-2-methyl-2-phenylpropan-1-amine
CID 62262873
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N,2-dimethyl-2-phenylpropan-1-amine
CID 65324595
N,2-dimethyl-3-(2-methylmorpholin-4-yl)-2-phenylpropan-1-amine
CID 55051514
3-(3-ethyl-4-methylpiperazin-1-yl)-N,2-dimethyl-2-phenylpropan-1-amine
CID 63619903
1-[2-methyl-2-phenyl-3-(propan-2-ylamino)propyl]piperidin-4-ol
CID 62261469
3-(4-ethylpiperazin-1-yl)-2-methyl-2-phenylpropan-1-amine
CID 55051607

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 55056359) is N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CNCC(C)(CN1CCCSCC1)c1ccccc1.
What is the InChIKey of N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is BHHQISLEKDMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-16(13-17-2,15-7-4-3-5-8-15)14-18-9-6-11-19-12-10-18/h3-5,7-8,17H,6,9-14H2,1-2H3.
What are the key properties of N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 278.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 55056359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).