1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine

C21H27ClN2S — CID 19029744

IUPAC1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
SMILESCCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)N(C)C
InChIInChI=1S/C21H27ClN2S/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3
InChIKeyBTGGAJQXVSDWLS-UHFFFAOYSA-N
MW374.98 g/mol
LogP6.45
Rot. Bonds7

About 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine

1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine (PubChem CID 19029744) has the molecular formula C21H27ClN2S and a molecular weight of 374.98 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
PubChem CID19029744
Molecular FormulaC21H27ClN2S
Molecular Weight374.98 g/mol
Exact Mass374.16
IUPAC Name1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
SMILESCCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)N(C)C
InChIInChI=1S/C21H27ClN2S/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3
InChIKeyBTGGAJQXVSDWLS-UHFFFAOYSA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.98
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine (CID 19029744) is 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine is CCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)N(C)C.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine?
The InChIKey is BTGGAJQXVSDWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2S/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine?
1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine has a molecular weight of 374.98 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine is sourced from PubChem (CID 19029744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).