[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine

C14H22N2S — CID 107453189

IUPAC[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
SMILESCC1(C)CCN(c2ccc(CN)cc2)CCS1
InChIInChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)13-5-3-12(11-15)4-6-13/h3-6H,7-11,15H2,1-2H3
InChIKeyDWPPUPRCVWIMMW-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.87
Rot. Bonds2

About [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine (PubChem CID 107453189) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
PubChem CID107453189
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
SMILESCC1(C)CCN(c2ccc(CN)cc2)CCS1
InChIInChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)13-5-3-12(11-15)4-6-13/h3-6H,7-11,15H2,1-2H3
InChIKeyDWPPUPRCVWIMMW-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
CID 107455784
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107459606
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
[4-[4-(4-ethylphenyl)piperazin-1-yl]phenyl]methanamine
CID 71009970
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067

Frequently Asked Questions

What is the IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine?
The IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine (CID 107453189) is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine.
What is the SMILES notation for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine?
The canonical SMILES for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine is CC1(C)CCN(c2ccc(CN)cc2)CCS1.
What is the InChIKey of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine?
The InChIKey is DWPPUPRCVWIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-14(2)7-8-16(9-10-17-14)13-5-3-12(11-15)4-6-13/h3-6H,7-11,15H2,1-2H3.
What are the key properties of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine?
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine has a molecular weight of 250.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine is sourced from PubChem (CID 107453189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).