N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine

C14H23BrN2O — CID 107445429

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
SMILESCOCc1c(Br)cccc1NCCNC(C)(C)C
InChIInChI=1S/C14H23BrN2O/c1-14(2,3)17-9-8-16-13-7-5-6-12(15)11(13)10-18-4/h5-7,16-17H,8-10H2,1-4H3
InChIKeyQJJKNQNSYKWFGE-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.40
Rot. Bonds6

About N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine

N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine (PubChem CID 107445429) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
PubChem CID107445429
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
SMILESCOCc1c(Br)cccc1NCCNC(C)(C)C
InChIInChI=1S/C14H23BrN2O/c1-14(2,3)17-9-8-16-13-7-5-6-12(15)11(13)10-18-4/h5-7,16-17H,8-10H2,1-4H3
InChIKeyQJJKNQNSYKWFGE-UHFFFAOYSA-N
XLogP3.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
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N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
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3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
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3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
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3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
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CID 103242753

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine (CID 107445429) is N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine is COCc1c(Br)cccc1NCCNC(C)(C)C.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine?
The InChIKey is QJJKNQNSYKWFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-14(2,3)17-9-8-16-13-7-5-6-12(15)11(13)10-18-4/h5-7,16-17H,8-10H2,1-4H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine?
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine is sourced from PubChem (CID 107445429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).