4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine

C14H23BrN2O — CID 65342498

IUPAC4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(CCOC)c1cc(Br)ccc1N
InChIInChI=1S/C14H23BrN2O/c1-4-12(5-2)17(8-9-18-3)14-10-11(15)6-7-13(14)16/h6-7,10,12H,4-5,8-9,16H2,1-3H3
InChIKeyNBIGOMKUNCKMQT-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.67
Rot. Bonds7

About 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine

4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine (PubChem CID 65342498) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
PubChem CID65342498
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(CCOC)c1cc(Br)ccc1N
InChIInChI=1S/C14H23BrN2O/c1-4-12(5-2)17(8-9-18-3)14-10-11(15)6-7-13(14)16/h6-7,10,12H,4-5,8-9,16H2,1-3H3
InChIKeyNBIGOMKUNCKMQT-UHFFFAOYSA-N
XLogP3.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
CID 79712411
2-(2-aminobutyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 63817422
4-N-(2-methoxyethyl)-4-N-pentan-3-ylpyridine-3,4-diamine
CID 55004103
4-bromo-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 65343179
2-(aminomethyl)-5-bromo-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005537
1-N-(2-methoxyethyl)-3-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 114041232
2-(difluoromethyl)-1-N-(2-methoxyethyl)-1-N-pentan-3-ylbenzene-1,4-diamine
CID 63734628
5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005331
4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
CID 130512874
2-(aminomethyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 61418446
1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 66475033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine (CID 65342498) is 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine is CCC(CC)N(CCOC)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine?
The InChIKey is NBIGOMKUNCKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-12(5-2)17(8-9-18-3)14-10-11(15)6-7-13(14)16/h6-7,10,12H,4-5,8-9,16H2,1-3H3.
What are the key properties of 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine?
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine has a molecular weight of 315.25 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine is sourced from PubChem (CID 65342498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).