N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine

C14H20BrClFN — CID 112654428

IUPACN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20BrClFN/c1-3-12(4-2)18(9-8-15)10-11-6-5-7-13(17)14(11)16/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyYTLGQUYIHPTLKI-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.86
Rot. Bonds7

About N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine

N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine (PubChem CID 112654428) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine
PubChem CID112654428
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC NameN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20BrClFN/c1-3-12(4-2)18(9-8-15)10-11-6-5-7-13(17)14(11)16/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyYTLGQUYIHPTLKI-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
2-[(2-chloro-6-fluorophenyl)methyl-pentan-3-ylamino]ethanol
CID 62016261
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
CID 112550244
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 107487930
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265
1-(2-chloro-3-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 112653492
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-chloro-1-(4-chlorohexyl)-3-fluorobenzene
CID 112654629
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine (CID 112654428) is N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine is CCC(CC)N(CCBr)Cc1cccc(F)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine?
The InChIKey is YTLGQUYIHPTLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-3-12(4-2)18(9-8-15)10-11-6-5-7-13(17)14(11)16/h5-7,12H,3-4,8-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine?
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine has a molecular weight of 336.68 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 112654428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).