1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine

C14H25BrN2S — CID 115205523

IUPAC1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C14H25BrN2S/c1-13(2,11-6-7-12(15)18-11)10-17-9-5-8-14(3,4)16/h6-7,17H,5,8-10,16H2,1-4H3
InChIKeyIDWHSDSKDZUSEG-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.90
Rot. Bonds7

About 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine

1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine (PubChem CID 115205523) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
PubChem CID115205523
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C14H25BrN2S/c1-13(2,11-6-7-12(15)18-11)10-17-9-5-8-14(3,4)16/h6-7,17H,5,8-10,16H2,1-4H3
InChIKeyIDWHSDSKDZUSEG-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromothiophen-2-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215289
N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203520
2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
CID 115124665
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205521
2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254728
1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242656
3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830959
1-amino-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115190069
2-(5-bromothiophen-2-yl)butan-2-amine
CID 82475741
(2S)-2-(5-bromothiophen-2-yl)butan-2-amine
CID 96660698
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
CID 86053610

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine (CID 115205523) is 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine is CC(C)(N)CCCNCC(C)(C)c1ccc(Br)s1.
What is the InChIKey of 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The InChIKey is IDWHSDSKDZUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-13(2,11-6-7-12(15)18-11)10-17-9-5-8-14(3,4)16/h6-7,17H,5,8-10,16H2,1-4H3.
What are the key properties of 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine has a molecular weight of 333.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine is sourced from PubChem (CID 115205523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).