N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride

C15H23ClN2S — CID 21128034

IUPACN,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2SC=CN1C.Cl
InChIInChI=1S/C15H22N2S.ClH/c1-16(2)10-6-8-14-13-7-4-5-9-15(13)18-12-11-17(14)3;/h4-5,7,9,11-12,14H,6,8,10H2,1-3H3;1H
InChIKeyKKFCZNVAZADABX-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.00
Rot. Bonds4

About N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride

N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride (PubChem CID 21128034) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride
PubChem CID21128034
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2SC=CN1C.Cl
InChIInChI=1S/C15H22N2S.ClH/c1-16(2)10-6-8-14-13-7-4-5-9-15(13)18-12-11-17(14)3;/h4-5,7,9,11-12,14H,6,8,10H2,1-3H3;1H
InChIKeyKKFCZNVAZADABX-UHFFFAOYSA-N
XLogP4.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine
CID 827355
3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
3-(10,10-dimethyl-9H-anthracen-9-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 138396935
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
CID 10641
3-(5,5-dimethyl-10H-benzo[b][1]benzosilin-10-yl)-N,N-dimethylpropan-1-amine
CID 138981634
(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid
CID 146079395
4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione
CID 154328707
1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride
CID 14156726
N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43147385
1-[3-(dimethylamino)propyl]-N-propyl-3,4-dihydro-2H-quinolin-4-amine
CID 114524576
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride (CID 21128034) is N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride is CN(C)CCCC1c2ccccc2SC=CN1C.Cl.
What is the InChIKey of N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride?
The InChIKey is KKFCZNVAZADABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.ClH/c1-16(2)10-6-8-14-13-7-4-5-9-15(13)18-12-11-17(14)3;/h4-5,7,9,11-12,14H,6,8,10H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride?
N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride has a molecular weight of 298.88 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 21128034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).