2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine

C12H21BrN2S — CID 62431153

IUPAC2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCNCC(C(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-9(2)12(6-14-3)15(4)7-11-5-10(13)8-16-11/h5,8-9,12,14H,6-7H2,1-4H3
InChIKeyKHHVWJNLZXKJPN-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.19
Rot. Bonds6

About 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine

2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 62431153) has the molecular formula C12H21BrN2S and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID62431153
Molecular FormulaC12H21BrN2S
Molecular Weight305.29 g/mol
Exact Mass304.06
IUPAC Name2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCNCC(C(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-9(2)12(6-14-3)15(4)7-11-5-10(13)8-16-11/h5,8-9,12,14H,6-7H2,1-4H3
InChIKeyKHHVWJNLZXKJPN-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(4-bromothiophen-2-yl)methyl]-3-methoxy-1-N,2-N-dimethylpropane-1,2-diamine
CID 103226030
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]-N-methylpropan-1-amine
CID 105347344
2-[(4-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139108
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62430100
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017742
(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
4-(4-bromothiophen-2-yl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81015944
N-[(4-bromothiophen-2-yl)methyl]-N-methylpropane-2-sulfonamide
CID 61355035

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine (CID 62431153) is 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine is CNCC(C(C)C)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is KHHVWJNLZXKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-9(2)12(6-14-3)15(4)7-11-5-10(13)8-16-11/h5,8-9,12,14H,6-7H2,1-4H3.
What are the key properties of 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine?
2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 305.29 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 62431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).