N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

C18H32N2S — CID 107556991

IUPACN-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCCC(C(C)C)CC2)s1
InChIInChI=1S/C18H32N2S/c1-4-10-19-13-17-7-8-18(21-17)14-20-11-5-6-16(9-12-20)15(2)3/h7-8,15-16,19H,4-6,9-14H2,1-3H3
InChIKeyHUXIBBFSAJPLND-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.51
Rot. Bonds7

About N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107556991) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID107556991
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC NameN-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCCC(C(C)C)CC2)s1
InChIInChI=1S/C18H32N2S/c1-4-10-19-13-17-7-8-18(21-17)14-20-11-5-6-16(9-12-20)15(2)3/h7-8,15-16,19H,4-6,9-14H2,1-3H3
InChIKeyHUXIBBFSAJPLND-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107555665
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555450
5-[(4-propan-2-ylazepan-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79772633
N-[[5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 103503337
2-methyl-N-[[5-[(4-methylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107556853
N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555987
CID 89411380
CID 89411380
N-[[5-[(3,3-dimethylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107557194
N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424672
N-[[5-[(4-methoxypiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555866
[5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79764401
N-[[5-[(4-cyclopropylpiperazin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555391

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (CID 107556991) is N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(CN2CCCC(C(C)C)CC2)s1.
What is the InChIKey of N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is HUXIBBFSAJPLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-4-10-19-13-17-7-8-18(21-17)14-20-11-5-6-16(9-12-20)15(2)3/h7-8,15-16,19H,4-6,9-14H2,1-3H3.
What are the key properties of N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 308.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).