N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

C16H24BrFN2 — CID 106616825

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(Cc1cccc(F)c1Br)CC1CCCN1
InChIInChI=1S/C16H24BrFN2/c1-2-3-10-20(12-14-7-5-9-19-14)11-13-6-4-8-15(18)16(13)17/h4,6,8,14,19H,2-3,5,7,9-12H2,1H3
InChIKeyINCCABAHRSBCTE-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.94
Rot. Bonds7

About N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (PubChem CID 106616825) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
PubChem CID106616825
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(Cc1cccc(F)c1Br)CC1CCCN1
InChIInChI=1S/C16H24BrFN2/c1-2-3-10-20(12-14-7-5-9-19-14)11-13-6-4-8-15(18)16(13)17/h4,6,8,14,19H,2-3,5,7,9-12H2,1H3
InChIKeyINCCABAHRSBCTE-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616975
N-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968
N-butyl-N-[[(2R)-piperidin-2-yl]methyl]butan-1-amine
CID 28983352
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
2-bromo-N-butyl-6-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611910
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
methyl 3-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylate
CID 106616744
N-(naphthalen-1-ylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603263
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 107739200
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
2-methoxy-6-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106603811
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604750

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (CID 106616825) is N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is CCCCN(Cc1cccc(F)c1Br)CC1CCCN1.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The InChIKey is INCCABAHRSBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-2-3-10-20(12-14-7-5-9-19-14)11-13-6-4-8-15(18)16(13)17/h4,6,8,14,19H,2-3,5,7,9-12H2,1H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine has a molecular weight of 343.28 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 106616825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).