1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine

C17H23BrFN3 — CID 165120070

IUPAC1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCNC1
InChIInChI=1S/C17H23BrFN3/c1-12(21-10-13-4-5-14(18)9-17(13)19)22(15-6-7-15)16-3-2-8-20-11-16/h4-5,9,15-16,20-21H,1-3,6-8,10-11H2/t16-/m1/s1
InChIKeyMNMZCHGXMXQPLX-MRXNPFEDSA-N
MW368.29 g/mol
LogP3.37
Rot. Bonds6

About 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine

1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine (PubChem CID 165120070) has the molecular formula C17H23BrFN3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine
PubChem CID165120070
Molecular FormulaC17H23BrFN3
Molecular Weight368.29 g/mol
Exact Mass367.11
IUPAC Name1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCNC1
InChIInChI=1S/C17H23BrFN3/c1-12(21-10-13-4-5-14(18)9-17(13)19)22(15-6-7-15)16-3-2-8-20-11-16/h4-5,9,15-16,20-21H,1-3,6-8,10-11H2/t16-/m1/s1
InChIKeyMNMZCHGXMXQPLX-MRXNPFEDSA-N
XLogP3.37
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Bromophenyl)methyl]piperazine
CID 876494
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699
4-[(4-bromo-2-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177476
1-[(4-Bromophenyl)methyl]piperidin-4-amine
CID 23312456
N-(4-BromobenZyl)-4-(3,5-difluorobenZyl)piperaZine-1-carboxamide
CID 168499425
1-(4-Bromo-2-fluorobenzyl)piperazine
CID 2782804
2-(4-Bromophenyl)piperazine
CID 21838686
[1-[(4-Bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
CID 71923955
N-(4-bromobenzyl)-1-propyl-4-piperidinamine
CID 6456250
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 43364191
[(4-Bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine
CID 51889410
(3R)-3-(2-bromophenyl)-1-cyclopropylpiperazine
CID 52416281

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine (CID 165120070) is 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine is C=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCNC1.
What is the InChIKey of 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine?
The InChIKey is MNMZCHGXMXQPLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23BrFN3/c1-12(21-10-13-4-5-14(18)9-17(13)19)22(15-6-7-15)16-3-2-8-20-11-16/h4-5,9,15-16,20-21H,1-3,6-8,10-11H2/t16-/m1/s1.
What are the key properties of 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine?
1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine has a molecular weight of 368.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromo-2-fluorophenyl)methyl]-1-N'-cyclopropyl-1-N'-[(3R)-piperidin-3-yl]ethene-1,1-diamine is sourced from PubChem (CID 165120070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).