N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine

C18H30N2S — CID 107457020

IUPACN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C18H30N2S/c1-15(2)13-19-14-16-5-7-17(8-6-16)20-10-9-18(3,4)21-12-11-20/h5-8,15,19H,9-14H2,1-4H3
InChIKeyDBTRCHXAXCBXSH-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.15
Rot. Bonds5

About N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107457020) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107457020
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C18H30N2S/c1-15(2)13-19-14-16-5-7-17(8-6-16)20-10-9-18(3,4)21-12-11-20/h5-8,15,19H,9-14H2,1-4H3
InChIKeyDBTRCHXAXCBXSH-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)phenyl]methanamine
CID 107453189
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107459866
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722137
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
CID 107455784
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986
N,N-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-amine
CID 63059689
N-[[4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107393813
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
1-[4-(ethylaminomethyl)phenyl]-4-methylpiperidin-4-ol
CID 81103568
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63552898
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 107457020) is N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(N2CCSC(C)(C)CC2)cc1.
What is the InChIKey of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is DBTRCHXAXCBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-15(2)13-19-14-16-5-7-17(8-6-16)20-10-9-18(3,4)21-12-11-20/h5-8,15,19H,9-14H2,1-4H3.
What are the key properties of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 306.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107457020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).