N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine

C10H13BrCl2N2 — CID 146573711

IUPACN-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine
SMILESCC(Cl)NC(Cl)NCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrCl2N2/c1-7(12)15-10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7,10,14-15H,6H2,1H3
InChIKeyQFBHBANITHLZRE-UHFFFAOYSA-N
MW312.04 g/mol
LogP3.24
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine

N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine (PubChem CID 146573711) has the molecular formula C10H13BrCl2N2 and a molecular weight of 312.04 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine
PubChem CID146573711
Molecular FormulaC10H13BrCl2N2
Molecular Weight312.04 g/mol
Exact Mass309.96
IUPAC NameN-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine
SMILESCC(Cl)NC(Cl)NCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrCl2N2/c1-7(12)15-10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7,10,14-15H,6H2,1H3
InChIKeyQFBHBANITHLZRE-UHFFFAOYSA-N
XLogP3.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.04
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
2-[(4-bromophenyl)methylamino]propanamide
CID 43402314
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
N-[(4-bromophenyl)methyl]-6-methylheptan-2-amine
CID 18807565
N-[(4-bromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434906
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
N-[(4-bromophenyl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 60749843
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706
(1S)-N-[(4-bromophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 28649443

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine (CID 146573711) is N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine is CC(Cl)NC(Cl)NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine?
The InChIKey is QFBHBANITHLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrCl2N2/c1-7(12)15-10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7,10,14-15H,6H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine?
N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine has a molecular weight of 312.04 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-chloro-N'-(1-chloroethyl)methanediamine is sourced from PubChem (CID 146573711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).