1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride

C16H23BrClFN2 — CID 119926791

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
SMILESCl.Fc1cc(Br)cc(CN2CCC(NCC3CC3)CC2)c1
InChIInChI=1S/C16H22BrFN2.ClH/c17-14-7-13(8-15(18)9-14)11-20-5-3-16(4-6-20)19-10-12-1-2-12;/h7-9,12,16,19H,1-6,10-11H2;1H
InChIKeyCOTHVHJMXGCAGT-UHFFFAOYSA-N
MW377.73 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride

1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride (PubChem CID 119926791) has the molecular formula C16H23BrClFN2 and a molecular weight of 377.73 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
PubChem CID119926791
Molecular FormulaC16H23BrClFN2
Molecular Weight377.73 g/mol
Exact Mass376.07
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
SMILESCl.Fc1cc(Br)cc(CN2CCC(NCC3CC3)CC2)c1
InChIInChI=1S/C16H22BrFN2.ClH/c17-14-7-13(8-15(18)9-14)11-20-5-3-16(4-6-20)19-10-12-1-2-12;/h7-9,12,16,19H,1-6,10-11H2;1H
InChIKeyCOTHVHJMXGCAGT-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclopropylmethyl)-1-[(3,5-dichlorophenyl)methyl]piperidin-4-amine
CID 115306881
N-[[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103728195
N-[[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 104798204
N-(cyclopropylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-4-amine
CID 104869676
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62591864
1-[(5-bromofuran-2-yl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine
CID 113283386
N-[[2-[(3-bromo-5-fluorophenyl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 81017852
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride (CID 119926791) is 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride is Cl.Fc1cc(Br)cc(CN2CCC(NCC3CC3)CC2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The InChIKey is COTHVHJMXGCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2.ClH/c17-14-7-13(8-15(18)9-14)11-20-5-3-16(4-6-20)19-10-12-1-2-12;/h7-9,12,16,19H,1-6,10-11H2;1H.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride has a molecular weight of 377.73 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride is sourced from PubChem (CID 119926791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).