N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine

C11H16BrClN2 — CID 80671408

IUPACN-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1ccncc1Cl
InChIInChI=1S/C11H16BrClN2/c1-9(2)15(6-4-12)8-10-3-5-14-7-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyHTNZROISYGVFGN-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.34
Rot. Bonds5

About N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine

N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine (PubChem CID 80671408) has the molecular formula C11H16BrClN2 and a molecular weight of 291.62 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine
PubChem CID80671408
Molecular FormulaC11H16BrClN2
Molecular Weight291.62 g/mol
Exact Mass290.02
IUPAC NameN-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1ccncc1Cl
InChIInChI=1S/C11H16BrClN2/c1-9(2)15(6-4-12)8-10-3-5-14-7-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyHTNZROISYGVFGN-UHFFFAOYSA-N
XLogP3.34
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107310022
N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 80670954
N'-[(3-chloro-4-pyridinyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102113
N-[(3-chloro-4-pyridinyl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 77080069
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 99820131
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
N-(2-bromoethyl)-N-(pyrimidin-2-ylmethyl)propan-2-amine
CID 80671619
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045751
N-(2-bromoethyl)-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 80671287
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-[2,2-bis(bromomethyl)-4-methylpentyl]-3-chloropyridine
CID 79452865

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine (CID 80671408) is N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine is CC(C)N(CCBr)Cc1ccncc1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine?
The InChIKey is HTNZROISYGVFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2/c1-9(2)15(6-4-12)8-10-3-5-14-7-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine?
N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine has a molecular weight of 291.62 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-chloro-4-pyridinyl)methyl]propan-2-amine is sourced from PubChem (CID 80671408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).