1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine

C16H30N2S — CID 55087518

IUPAC1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
SMILESCC(C)CCNCC(C)N(Cc1cccs1)C(C)C
InChIInChI=1S/C16H30N2S/c1-13(2)8-9-17-11-15(5)18(14(3)4)12-16-7-6-10-19-16/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3
InChIKeyJBXMZEZYTDJUNZ-UHFFFAOYSA-N
MW282.50 g/mol
LogP3.98
Rot. Bonds9

About 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine

1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine (PubChem CID 55087518) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
PubChem CID55087518
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
SMILESCC(C)CCNCC(C)N(Cc1cccs1)C(C)C
InChIInChI=1S/C16H30N2S/c1-13(2)8-9-17-11-15(5)18(14(3)4)12-16-7-6-10-19-16/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3
InChIKeyJBXMZEZYTDJUNZ-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.98
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

1-N-butyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62570543
1-N-pentan-2-yl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62567811
1-N-(furan-2-ylmethyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62567992
1-N-cyclopropyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 55072330
1-N-cyclopentyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62568174
3-methoxy-2-N-propan-2-yl-1-N-propyl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 103226159
1-N-methyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 62462705
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
1-N,2-dimethyl-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)butane-1,3-diamine
CID 79408522
2-N-propan-2-yl-1-N-(thiophen-2-ylmethyl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 62568663
1-N,2-N-diethyl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62463458
N-ethyl-2-methyl-N'-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62463231

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine (CID 55087518) is 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine is CC(C)CCNCC(C)N(Cc1cccs1)C(C)C.
What is the InChIKey of 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine?
The InChIKey is JBXMZEZYTDJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-13(2)8-9-17-11-15(5)18(14(3)4)12-16-7-6-10-19-16/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3.
What are the key properties of 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine?
1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine has a molecular weight of 282.50 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylbutyl)-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 55087518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).