N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride

C18H25BrClNO2 — CID 17207834

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1ccc(-c2ccc(Br)cc2)o1.Cl
InChIInChI=1S/C18H24BrNO2.ClH/c1-2-3-12-21-13-4-11-20-14-17-9-10-18(22-17)15-5-7-16(19)8-6-15;/h5-10,20H,2-4,11-14H2,1H3;1H
InChIKeyIHLWTPCRPMTUJA-UHFFFAOYSA-N
MW402.76 g/mol
LogP5.43
Rot. Bonds10

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride (PubChem CID 17207834) has the molecular formula C18H25BrClNO2 and a molecular weight of 402.76 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride
PubChem CID17207834
Molecular FormulaC18H25BrClNO2
Molecular Weight402.76 g/mol
Exact Mass401.08
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1ccc(-c2ccc(Br)cc2)o1.Cl
InChIInChI=1S/C18H24BrNO2.ClH/c1-2-3-12-21-13-4-11-20-14-17-9-10-18(22-17)15-5-7-16(19)8-6-15;/h5-10,20H,2-4,11-14H2,1H3;1H
InChIKeyIHLWTPCRPMTUJA-UHFFFAOYSA-N
XLogP5.43
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.76
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine
CID 17207835
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
3-butoxy-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 115572603
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
3-butoxy-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17207840
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
2-butoxy-N-[(5-chlorofuran-2-yl)methyl]ethanamine
CID 61168934
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207913
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]hexan-1-amine;hydrochloride
CID 17213045

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride (CID 17207834) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride is CCCCOCCCNCc1ccc(-c2ccc(Br)cc2)o1.Cl.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride?
The InChIKey is IHLWTPCRPMTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2.ClH/c1-2-3-12-21-13-4-11-20-14-17-9-10-18(22-17)15-5-7-16(19)8-6-15;/h5-10,20H,2-4,11-14H2,1H3;1H.
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride has a molecular weight of 402.76 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17207834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).