N-benzylethanamine;bromoethane;phenylmethanamine

C18H27BrN2 — CID 158620434

IUPACN-benzylethanamine;bromoethane;phenylmethanamine
SMILESCCBr.CCNCc1ccccc1.NCc1ccccc1
InChIInChI=1S/C9H13N.C7H9N.C2H5Br/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;1-2-3/h3-7,10H,2,8H2,1H3;1-5H,6,8H2;2H2,1H3
InChIKeyHXXRLCLSVSKYES-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.34
Rot. Bonds4

About N-benzylethanamine;bromoethane;phenylmethanamine

N-benzylethanamine;bromoethane;phenylmethanamine (PubChem CID 158620434) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-benzylethanamine;bromoethane;phenylmethanamine.

Molecular Properties

Compound NameN-benzylethanamine;bromoethane;phenylmethanamine
PubChem CID158620434
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-benzylethanamine;bromoethane;phenylmethanamine
SMILESCCBr.CCNCc1ccccc1.NCc1ccccc1
InChIInChI=1S/C9H13N.C7H9N.C2H5Br/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;1-2-3/h3-7,10H,2,8H2,1H3;1-5H,6,8H2;2H2,1H3
InChIKeyHXXRLCLSVSKYES-UHFFFAOYSA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
N-Benzylphenethylamine
CID 65055
N-ethyl-1-phenylcyclohexanamine
CID 16622
Dibenzylamine
CID 7656
Benzathine
CID 8793
1-Benzylpiperazine
CID 75994
Isopropylbenzylamine
CID 66024
N-benzyl-N-methyl-1-phenylmethanamine
CID 21583
N-Ethylbenzylamine
CID 84352
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
Norbenzphetamine
CID 102554
Amphetaminil
CID 28615

Frequently Asked Questions

What is the IUPAC name of N-benzylethanamine;bromoethane;phenylmethanamine?
The IUPAC name of N-benzylethanamine;bromoethane;phenylmethanamine (CID 158620434) is N-benzylethanamine;bromoethane;phenylmethanamine.
What is the SMILES notation for N-benzylethanamine;bromoethane;phenylmethanamine?
The canonical SMILES for N-benzylethanamine;bromoethane;phenylmethanamine is CCBr.CCNCc1ccccc1.NCc1ccccc1.
What is the InChIKey of N-benzylethanamine;bromoethane;phenylmethanamine?
The InChIKey is HXXRLCLSVSKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H9N.C2H5Br/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;1-2-3/h3-7,10H,2,8H2,1H3;1-5H,6,8H2;2H2,1H3.
What are the key properties of N-benzylethanamine;bromoethane;phenylmethanamine?
N-benzylethanamine;bromoethane;phenylmethanamine has a molecular weight of 351.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylethanamine;bromoethane;phenylmethanamine is sourced from PubChem (CID 158620434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).