N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C16H26BrFN2 — CID 82964773

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(NCCCCN(C)C(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C16H26BrFN2/c1-12(2)20(4)10-6-5-9-19-13(3)15-8-7-14(17)11-16(15)18/h7-8,11-13,19H,5-6,9-10H2,1-4H3
InChIKeyYLQFCRFXNUCGEE-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.36
Rot. Bonds8

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 82964773) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID82964773
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(NCCCCN(C)C(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C16H26BrFN2/c1-12(2)20(4)10-6-5-9-19-13(3)15-8-7-14(17)11-16(15)18/h7-8,11-13,19H,5-6,9-10H2,1-4H3
InChIKeyYLQFCRFXNUCGEE-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102613420
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
1-(4-bromo-2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 82964700
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 82964773) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(NCCCCN(C)C(C)C)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is YLQFCRFXNUCGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-12(2)20(4)10-6-5-9-19-13(3)15-8-7-14(17)11-16(15)18/h7-8,11-13,19H,5-6,9-10H2,1-4H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 82964773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).