N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine

C14H20BrFN2 — CID 65070645

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
SMILESCN1CCCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H20BrFN2/c1-18-7-2-3-13(6-8-18)17-10-11-9-12(15)4-5-14(11)16/h4-5,9,13,17H,2-3,6-8,10H2,1H3
InChIKeyAQFFHENGYFQHFQ-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.16
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine

N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine (PubChem CID 65070645) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
PubChem CID65070645
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
SMILESCN1CCCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H20BrFN2/c1-18-7-2-3-13(6-8-18)17-10-11-9-12(15)4-5-14(11)16/h4-5,9,13,17H,2-3,6-8,10H2,1H3
InChIKeyAQFFHENGYFQHFQ-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603
2-[4-[(5-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]cyclopentan-1-ol
CID 75383943
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[(2-fluoro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 70653063
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 118140383
N-[(4-amino-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 70652812
N-[(3-chlorophenyl)methyl]-1-methylazepan-4-amine
CID 65070501
4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 138048351
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-bromophenyl)cyclobutan-1-amine
CID 63455619

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine (CID 65070645) is N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine is CN1CCCC(NCc2cc(Br)ccc2F)CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine?
The InChIKey is AQFFHENGYFQHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-18-7-2-3-13(6-8-18)17-10-11-9-12(15)4-5-14(11)16/h4-5,9,13,17H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine has a molecular weight of 315.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine is sourced from PubChem (CID 65070645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).