2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine

C15H25BrN2O2 — CID 66180608

IUPAC2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine
SMILESCOC(CC(C)(CN)N(C)Cc1ccc(Br)cc1)OC
InChIInChI=1S/C15H25BrN2O2/c1-15(11-17,9-14(19-3)20-4)18(2)10-12-5-7-13(16)8-6-12/h5-8,14H,9-11,17H2,1-4H3
InChIKeyPGAYPUOOUTZUIO-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.61
Rot. Bonds8

About 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine

2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine (PubChem CID 66180608) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine
PubChem CID66180608
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine
SMILESCOC(CC(C)(CN)N(C)Cc1ccc(Br)cc1)OC
InChIInChI=1S/C15H25BrN2O2/c1-15(11-17,9-14(19-3)20-4)18(2)10-12-5-7-13(16)8-6-12/h5-8,14H,9-11,17H2,1-4H3
InChIKeyPGAYPUOOUTZUIO-UHFFFAOYSA-N
XLogP2.61
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethoxy-2-N,2-dimethyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 66180213
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
4,4-dimethoxy-2-methyl-2-N-(2-methylpropyl)-2-N-propan-2-ylbutane-1,2-diamine
CID 66180810
2-N-[(4-fluorophenyl)methyl]-2-N,2-dimethylbutane-1,2-diamine
CID 61413159
2-N-benzyl-2-N,2-dimethylbutane-1,2-diamine
CID 24696909
2-N-[(3-bromophenyl)methyl]-3,3-dimethoxy-2-N,2-dimethylpropane-1,2-diamine
CID 66179643
2-N,2-dimethyl-2-N-[[4-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 115132013
3-(4-methoxyphenyl)-2-N,2-dimethyl-2-N-(2-methylpropyl)propane-1,2-diamine
CID 55169280
2-N-(4-bromophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131728
3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119805
2-N-ethyl-2-N-(2-fluorophenyl)-4,4-dimethoxy-2-methylbutane-1,2-diamine
CID 66180018
3-(4-bromophenyl)-2,2-dimethylpropan-1-amine
CID 56687188

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine (CID 66180608) is 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine is COC(CC(C)(CN)N(C)Cc1ccc(Br)cc1)OC.
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine?
The InChIKey is PGAYPUOOUTZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-15(11-17,9-14(19-3)20-4)18(2)10-12-5-7-13(16)8-6-12/h5-8,14H,9-11,17H2,1-4H3.
What are the key properties of 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine?
2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine has a molecular weight of 345.28 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-4,4-dimethoxy-2-N,2-dimethylbutane-1,2-diamine is sourced from PubChem (CID 66180608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).