3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine

C14H16BrN3 — CID 113454392

IUPAC3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1cncc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C14H16BrN3/c1-2-18(14-5-3-4-13(16)7-14)10-11-6-12(15)9-17-8-11/h3-9H,2,10,16H2,1H3
InChIKeyQIMQBKHUIYSBMC-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.45
Rot. Bonds4

About 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine

3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine (PubChem CID 113454392) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine
PubChem CID113454392
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1cncc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C14H16BrN3/c1-2-18(14-5-3-4-13(16)7-14)10-11-6-12(15)9-17-8-11/h3-9H,2,10,16H2,1H3
InChIKeyQIMQBKHUIYSBMC-UHFFFAOYSA-N
XLogP3.45
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.45
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

3-N-ethyl-3-N-[(5-methyl-3-pyridinyl)methyl]benzene-1,3-diamine
CID 102881529
3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 79705882
N-[(5-bromo-3-pyridinyl)methyl]-N-ethyl-2-fluoroaniline
CID 113228063
3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
N-(3-aminophenyl)-5-bromo-N-ethylpyridine-3-sulfonamide
CID 63229538
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
N-[(3-aminophenyl)methyl]-5-bromo-N-ethyl-3-methylpyridin-2-amine
CID 79718732
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
3-N-[(2,3-dichlorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 107306757
3-N-ethyl-3-N-(quinolin-2-ylmethyl)benzene-1,3-diamine
CID 63229723

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine (CID 113454392) is 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine is CCN(Cc1cncc(Br)c1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The InChIKey is QIMQBKHUIYSBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-2-18(14-5-3-4-13(16)7-14)10-11-6-12(15)9-17-8-11/h3-9H,2,10,16H2,1H3.
What are the key properties of 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine?
3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine has a molecular weight of 306.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine is sourced from PubChem (CID 113454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).