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

C18H30N2S — CID 107457091

IUPACN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCSC(C)(C)CC2)ccc1CNC(C)C
InChIInChI=1S/C18H30N2S/c1-14(2)19-13-16-6-7-17(12-15(16)3)20-9-8-18(4,5)21-11-10-20/h6-7,12,14,19H,8-11,13H2,1-5H3
InChIKeyUZHJDFAOAMVMHC-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.21
Rot. Bonds4

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

N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine (PubChem CID 107457091) 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)-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
PubChem CID107457091
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(N2CCSC(C)(C)CC2)ccc1CNC(C)C
InChIInChI=1S/C18H30N2S/c1-14(2)19-13-16-6-7-17(12-15(16)3)20-9-8-18(4,5)21-11-10-20/h6-7,12,14,19H,8-11,13H2,1-5H3
InChIKeyUZHJDFAOAMVMHC-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.21
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

N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
[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
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114538629
N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 114853783
N-[[4-(8-azaspiro[4.5]decan-8-yl)-2-methylphenyl]methyl]ethanamine
CID 63158568
N,N-dimethyl-1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-amine
CID 63165115
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
CID 107455784
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine
CID 62134711
N-[[4-(2-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135020

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine (CID 107457091) is N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine is Cc1cc(N2CCSC(C)(C)CC2)ccc1CNC(C)C.
What is the InChIKey of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is UZHJDFAOAMVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-14(2)19-13-16-6-7-17(12-15(16)3)20-9-8-18(4,5)21-11-10-20/h6-7,12,14,19H,8-11,13H2,1-5H3.
What are the key properties of N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine?
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 306.52 g/mol, XLogP of 4.21, 4 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)-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 107457091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).