3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

C16H24N2S — CID 65283041

IUPAC3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCC1(C)CCCN(Cc2ccc(C#CCN)s2)CC1
InChIInChI=1S/C16H24N2S/c1-16(2)8-4-11-18(12-9-16)13-15-7-6-14(19-15)5-3-10-17/h6-7H,4,8-13,17H2,1-2H3
InChIKeyUHIDGRXHKXQROV-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.07
Rot. Bonds2

About 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 65283041) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID65283041
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCC1(C)CCCN(Cc2ccc(C#CCN)s2)CC1
InChIInChI=1S/C16H24N2S/c1-16(2)8-4-11-18(12-9-16)13-15-7-6-14(19-15)5-3-10-17/h6-7H,4,8-13,17H2,1-2H3
InChIKeyUHIDGRXHKXQROV-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
CID 65282791
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
1-[(5-prop-1-ynylthiophen-2-yl)methyl]pyrrolidine
CID 143305201
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol
CID 107394523
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 116816689
3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 135089383
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310749
3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 56893045

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 65283041) is 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is CC1(C)CCCN(Cc2ccc(C#CCN)s2)CC1.
What is the InChIKey of 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is UHIDGRXHKXQROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-16(2)8-4-11-18(12-9-16)13-15-7-6-14(19-15)5-3-10-17/h6-7H,4,8-13,17H2,1-2H3.
What are the key properties of 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 276.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 65283041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).