N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline

C18H18BrNO — CID 43755451

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cc(Br)ccc2OCCC)c1
InChIInChI=1S/C18H18BrNO/c1-3-10-21-18-9-8-16(19)12-15(18)13-20-17-7-5-6-14(4-2)11-17/h2,5-9,11-12,20H,3,10,13H2,1H3
InChIKeyBLVZZFMEBFPAIQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.83
Rot. Bonds6

About N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline

N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline (PubChem CID 43755451) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline
PubChem CID43755451
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cc(Br)ccc2OCCC)c1
InChIInChI=1S/C18H18BrNO/c1-3-10-21-18-9-8-16(19)12-15(18)13-20-17-7-5-6-14(4-2)11-17/h2,5-9,11-12,20H,3,10,13H2,1H3
InChIKeyBLVZZFMEBFPAIQ-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205
N-[(5-bromo-2-propoxyphenyl)methyl]-2,6-dichloroaniline
CID 65468190
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
N-[(5-bromo-2-propoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66253441
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785187

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline (CID 43755451) is N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline is C#Cc1cccc(NCc2cc(Br)ccc2OCCC)c1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline?
The InChIKey is BLVZZFMEBFPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-3-10-21-18-9-8-16(19)12-15(18)13-20-17-7-5-6-14(4-2)11-17/h2,5-9,11-12,20H,3,10,13H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline?
N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline has a molecular weight of 344.25 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline is sourced from PubChem (CID 43755451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).