N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine

C16H20BrNO — CID 115861594

IUPACN-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)c1occc1Br
InChIInChI=1S/C16H20BrNO/c1-4-8-18-15(16-14(17)7-9-19-16)13-6-5-11(2)12(3)10-13/h5-7,9-10,15,18H,4,8H2,1-3H3
InChIKeyMNYGVZZSTPFPMY-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.75
Rot. Bonds5

About N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine

N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115861594) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
PubChem CID115861594
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)c1occc1Br
InChIInChI=1S/C16H20BrNO/c1-4-8-18-15(16-14(17)7-9-19-16)13-6-5-11(2)12(3)10-13/h5-7,9-10,15,18H,4,8H2,1-3H3
InChIKeyMNYGVZZSTPFPMY-UHFFFAOYSA-N
XLogP4.75
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 114330770
N-[(3-bromofuran-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 63941663
N-[(3-bromofuran-2-yl)-naphthalen-2-ylmethyl]propan-1-amine
CID 63942460
N-[(2-bromofuran-3-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 106851661
N-[(3-bromofuran-2-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 115861666
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670
N-[(4-bromo-2-chlorophenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 115861234
N-[(3-bromofuran-2-yl)-(3-bromophenyl)methyl]ethanamine
CID 63943224
N-[(3-bromofuran-2-yl)-(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 106692103
N-[(3-bromofuran-2-yl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 115861459
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978
N-[(4-tert-butylphenyl)-(3-methylfuran-2-yl)methyl]propan-1-amine
CID 43496415

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine (CID 115861594) is N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(C)c1)c1occc1Br.
What is the InChIKey of N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is MNYGVZZSTPFPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-4-8-18-15(16-14(17)7-9-19-16)13-6-5-11(2)12(3)10-13/h5-7,9-10,15,18H,4,8H2,1-3H3.
What are the key properties of N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine?
N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115861594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).