1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

C16H25BrN2O — CID 65330873

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(Br)c(CN2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H25BrN2O/c1-12(2)16-11-19(8-4-7-18-16)10-13-9-14(20-3)5-6-15(13)17/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyONASHDQBVYDPFY-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.28
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 65330873) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID65330873
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(Br)c(CN2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H25BrN2O/c1-12(2)16-11-19(8-4-7-18-16)10-13-9-14(20-3)5-6-15(13)17/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyONASHDQBVYDPFY-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64949014
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
6-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682194
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 65330873) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is COc1ccc(Br)c(CN2CCCNC(C(C)C)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is ONASHDQBVYDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)16-11-19(8-4-7-18-16)10-13-9-14(20-3)5-6-15(13)17/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 341.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 65330873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).