2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine

C36H58BrN3 — CID 162000880

IUPAC2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)Br.CC(C)N(CCc1ccccc1)C(C)C.CC(C)NCCc1ccccc1.NCCc1ccccc1
InChIInChI=1S/C14H23N.C11H17N.C8H11N.C3H7Br/c1-12(2)15(13(3)4)11-10-14-8-6-5-7-9-14;1-10(2)12-9-8-11-6-4-3-5-7-11;9-7-6-8-4-2-1-3-5-8;1-3(2)4/h5-9,12-13H,10-11H2,1-4H3;3-7,10,12H,8-9H2,1-2H3;1-5H,6-7,9H2;3H,1-2H3
InChIKeyYSEQSBDFSLCKIP-UHFFFAOYSA-N
MW612.79 g/mol
LogP8.55
Rot. Bonds11

About 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine

2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine (PubChem CID 162000880) has the molecular formula C36H58BrN3 and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine
PubChem CID162000880
Molecular FormulaC36H58BrN3
Molecular Weight612.79 g/mol
Exact Mass611.38
IUPAC Name2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)Br.CC(C)N(CCc1ccccc1)C(C)C.CC(C)NCCc1ccccc1.NCCc1ccccc1
InChIInChI=1S/C14H23N.C11H17N.C8H11N.C3H7Br/c1-12(2)15(13(3)4)11-10-14-8-6-5-7-9-14;1-10(2)12-9-8-11-6-4-3-5-7-11;9-7-6-8-4-2-1-3-5-8;1-3(2)4/h5-9,12-13H,10-11H2,1-4H3;3-7,10,12H,8-9H2,1-2H3;1-5H,6-7,9H2;3H,1-2H3
InChIKeyYSEQSBDFSLCKIP-UHFFFAOYSA-N
XLogP8.55
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine;piperazine
CID 142156653
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
N'-methyl-N'-(2-phenylethyl)-N-propan-2-ylbutane-1,4-diamine
CID 65486365
1-N,1-N'-bis(2-phenylethyl)ethane-1,1-diamine
CID 141155075
2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]ethylbenzene
CID 106060187
N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine
CID 159505381
azane;2-phenylethanamine
CID 23506485
methane;2-methyl-1-phenyl-N-(2-phenylethyl)propan-1-amine
CID 70638594
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
N,N-diethylethanamine;2-phenylethanamine
CID 67440073
N-[2-[2-(aminomethyl)phenyl]ethyl]-N-propan-2-ylpropan-2-amine
CID 173326782
1-chloro-N-(2-phenylethyl)propan-2-amine
CID 65025735

Frequently Asked Questions

What is the IUPAC name of 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine (CID 162000880) is 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine is CC(C)Br.CC(C)N(CCc1ccccc1)C(C)C.CC(C)NCCc1ccccc1.NCCc1ccccc1.
What is the InChIKey of 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine?
The InChIKey is YSEQSBDFSLCKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N.C11H17N.C8H11N.C3H7Br/c1-12(2)15(13(3)4)11-10-14-8-6-5-7-9-14;1-10(2)12-9-8-11-6-4-3-5-7-11;9-7-6-8-4-2-1-3-5-8;1-3(2)4/h5-9,12-13H,10-11H2,1-4H3;3-7,10,12H,8-9H2,1-2H3;1-5H,6-7,9H2;3H,1-2H3.
What are the key properties of 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine?
2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine has a molecular weight of 612.79 g/mol, XLogP of 8.55, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane;2-phenylethanamine;N-(2-phenylethyl)propan-2-amine;N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 162000880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).