2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline

C14H22N2S — CID 107453436

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
SMILESCC1(C)CCN(Cc2ccccc2N)CCS1
InChIInChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)11-12-5-3-4-6-13(12)15/h3-6H,7-11,15H2,1-2H3
InChIKeyQYBOKMHROGCNFP-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.99
Rot. Bonds2

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline (PubChem CID 107453436) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
PubChem CID107453436
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
SMILESCC1(C)CCN(Cc2ccccc2N)CCS1
InChIInChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)11-12-5-3-4-6-13(12)15/h3-6H,7-11,15H2,1-2H3
InChIKeyQYBOKMHROGCNFP-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine
CID 107459272
2-[(3-methoxy-3-methylpyrrolidin-1-yl)methyl]aniline
CID 167795344
[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
CID 107453592
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
CID 107458810
5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine
CID 107459084
2-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
CID 79689231
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
2-(2-azaspiro[3.5]nonan-2-ylmethyl)aniline
CID 79689000
2-[(4-tert-butylpiperazin-1-yl)methyl]aniline
CID 61430149

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline (CID 107453436) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline is CC1(C)CCN(Cc2ccccc2N)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline?
The InChIKey is QYBOKMHROGCNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)11-12-5-3-4-6-13(12)15/h3-6H,7-11,15H2,1-2H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline has a molecular weight of 250.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline is sourced from PubChem (CID 107453436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).