N',N'-bis(bromomethyl)-1-phenylmethanediamine

C9H12Br2N2 — CID 70448519

IUPACN',N'-bis(bromomethyl)-1-phenylmethanediamine
SMILESNC(c1ccccc1)N(CBr)CBr
InChIInChI=1S/C9H12Br2N2/c10-6-13(7-11)9(12)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyXRWJWDRIUKNYFL-UHFFFAOYSA-N
MW308.02 g/mol
LogP2.65
Rot. Bonds4

About N',N'-bis(bromomethyl)-1-phenylmethanediamine

N',N'-bis(bromomethyl)-1-phenylmethanediamine (PubChem CID 70448519) has the molecular formula C9H12Br2N2 and a molecular weight of 308.02 g/mol. Its IUPAC name is N',N'-bis(bromomethyl)-1-phenylmethanediamine.

Molecular Properties

Compound NameN',N'-bis(bromomethyl)-1-phenylmethanediamine
PubChem CID70448519
Molecular FormulaC9H12Br2N2
Molecular Weight308.02 g/mol
Exact Mass305.94
IUPAC NameN',N'-bis(bromomethyl)-1-phenylmethanediamine
SMILESNC(c1ccccc1)N(CBr)CBr
InChIInChI=1S/C9H12Br2N2/c10-6-13(7-11)9(12)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyXRWJWDRIUKNYFL-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.02
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine
CID 146614516
N'-benzyl-N'-methyl-1-phenylmethanediamine
CID 118464289
2-N,2-N-diethyl-1-phenylpropane-1,2-diamine
CID 16784984
2-N,2-N-bis(2-methylpropyl)-1-phenylpropane-1,2-diamine
CID 61377500
bromo(phenyl)methanamine;hydroiodide
CID 175393432
ethane;(1R)-1-phenylethanamine
CID 142977390
1,5-dichloro-1,5-diphenylpentan-3-amine
CID 21153300
N'-(cyclopropylmethyl)-N'-methyl-1-phenylmethanediamine
CID 156529425
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
2-N-ethyl-2-N-(2-methylpropyl)-1-phenylpropane-1,2-diamine
CID 43273646
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
[1,2-bis(2-bromoethoxy)-2-phenylethyl]benzene
CID 10717396

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(bromomethyl)-1-phenylmethanediamine?
The IUPAC name of N',N'-bis(bromomethyl)-1-phenylmethanediamine (CID 70448519) is N',N'-bis(bromomethyl)-1-phenylmethanediamine.
What is the SMILES notation for N',N'-bis(bromomethyl)-1-phenylmethanediamine?
The canonical SMILES for N',N'-bis(bromomethyl)-1-phenylmethanediamine is NC(c1ccccc1)N(CBr)CBr.
What is the InChIKey of N',N'-bis(bromomethyl)-1-phenylmethanediamine?
The InChIKey is XRWJWDRIUKNYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2/c10-6-13(7-11)9(12)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2.
What are the key properties of N',N'-bis(bromomethyl)-1-phenylmethanediamine?
N',N'-bis(bromomethyl)-1-phenylmethanediamine has a molecular weight of 308.02 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(bromomethyl)-1-phenylmethanediamine is sourced from PubChem (CID 70448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).