N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine

C16H26BrNO2 — CID 2217249

IUPACN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1cc(Br)c(OCCC)c(OCC)c1
InChIInChI=1S/C16H26BrNO2/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3/h10-11,18H,4-9,12H2,1-3H3
InChIKeyGMELRTMYHZYNLM-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.53
Rot. Bonds10

About N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine (PubChem CID 2217249) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
PubChem CID2217249
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1cc(Br)c(OCCC)c(OCC)c1
InChIInChI=1S/C16H26BrNO2/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3/h10-11,18H,4-9,12H2,1-3H3
InChIKeyGMELRTMYHZYNLM-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.53
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-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804738
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine (CID 2217249) is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine is CCCCNCc1cc(Br)c(OCCC)c(OCC)c1.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine?
The InChIKey is GMELRTMYHZYNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3/h10-11,18H,4-9,12H2,1-3H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine?
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 2217249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).