1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine

C11H19BrN2OS — CID 81102533

IUPAC1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine
SMILESCOCCCC(N)CNCc1sccc1Br
InChIInChI=1S/C11H19BrN2OS/c1-15-5-2-3-9(13)7-14-8-11-10(12)4-6-16-11/h4,6,9,14H,2-3,5,7-8,13H2,1H3
InChIKeyOYKXPHPKRVGRBB-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.35
Rot. Bonds8

About 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine

1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine (PubChem CID 81102533) has the molecular formula C11H19BrN2OS and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine
PubChem CID81102533
Molecular FormulaC11H19BrN2OS
Molecular Weight307.26 g/mol
Exact Mass306.04
IUPAC Name1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine
SMILESCOCCCC(N)CNCc1sccc1Br
InChIInChI=1S/C11H19BrN2OS/c1-15-5-2-3-9(13)7-14-8-11-10(12)4-6-16-11/h4,6,9,14H,2-3,5,7-8,13H2,1H3
InChIKeyOYKXPHPKRVGRBB-UHFFFAOYSA-N
XLogP2.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-N-(1,3-thiazol-2-ylmethyl)butane-1,2-diamine
CID 62477835
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993
5-[(3-bromothiophen-2-yl)methylamino]pentan-2-ol
CID 107267901
N-[(3-bromothiophen-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104756410
[1-(3-bromothiophen-2-yl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929781
methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
CID 103868448
5-methoxy-N-[(3-methoxythiophen-2-yl)methyl]pentan-1-amine
CID 115710643
N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 115379843
4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 80537070
N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080825
1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 116516030
2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83150001

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine?
The IUPAC name of 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine (CID 81102533) is 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine is COCCCC(N)CNCc1sccc1Br.
What is the InChIKey of 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine?
The InChIKey is OYKXPHPKRVGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2OS/c1-15-5-2-3-9(13)7-14-8-11-10(12)4-6-16-11/h4,6,9,14H,2-3,5,7-8,13H2,1H3.
What are the key properties of 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine?
1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine has a molecular weight of 307.26 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromothiophen-2-yl)methyl]-5-methoxypentane-1,2-diamine is sourced from PubChem (CID 81102533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).