N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine

C13H21BrN2S — CID 63939322

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1cc(Br)cs1)CC1CC1
InChIInChI=1S/C13H21BrN2S/c1-2-16(9-11-3-4-11)6-5-15-8-13-7-12(14)10-17-13/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeyTUVICEGTGKYZHA-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.33
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine (PubChem CID 63939322) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
PubChem CID63939322
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1cc(Br)cs1)CC1CC1
InChIInChI=1S/C13H21BrN2S/c1-2-16(9-11-3-4-11)6-5-15-8-13-7-12(14)10-17-13/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeyTUVICEGTGKYZHA-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.33
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-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82944029
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N'-(cyclopropylmethyl)-N'-ethyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 63940286
N'-(cyclopropylmethyl)-N'-propyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62555373
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
3-[[(4-bromothiophen-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270680
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55089292
N-[[2-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 28879716
5-bromo-N-[(4-bromothiophen-2-yl)methyl]pentan-1-amine
CID 107320315
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
CID 83222044

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine (CID 63939322) is N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine is CCN(CCNCc1cc(Br)cs1)CC1CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine?
The InChIKey is TUVICEGTGKYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-2-16(9-11-3-4-11)6-5-15-8-13-7-12(14)10-17-13/h7,10-11,15H,2-6,8-9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine has a molecular weight of 317.30 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 63939322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).