3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid

C13H25BrN2O4 — CID 174166406

IUPAC3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
SMILESCN(CCCN(CCCBr)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25BrN2O4/c1-13(2,3)20-12(19)15(4)8-6-10-16(11(17)18)9-5-7-14/h5-10H2,1-4H3,(H,17,18)
InChIKeyWDCANNAHYROLKJ-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.01
Rot. Bonds7

About 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid

3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid (PubChem CID 174166406) has the molecular formula C13H25BrN2O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid.

Molecular Properties

Compound Name3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
PubChem CID174166406
Molecular FormulaC13H25BrN2O4
Molecular Weight353.26 g/mol
Exact Mass352.10
IUPAC Name3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
SMILESCN(CCCN(CCCBr)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25BrN2O4/c1-13(2,3)20-12(19)15(4)8-6-10-16(11(17)18)9-5-7-14/h5-10H2,1-4H3,(H,17,18)
InChIKeyWDCANNAHYROLKJ-UHFFFAOYSA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid 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

tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 178173815
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
3-bromopropyl(butyl)carbamic acid
CID 118525445
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
2-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 139578947
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 166720638

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid?
The IUPAC name of 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid (CID 174166406) is 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid.
What is the SMILES notation for 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid?
The canonical SMILES for 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid is CN(CCCN(CCCBr)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid?
The InChIKey is WDCANNAHYROLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O4/c1-13(2,3)20-12(19)15(4)8-6-10-16(11(17)18)9-5-7-14/h5-10H2,1-4H3,(H,17,18).
What are the key properties of 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid?
3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid has a molecular weight of 353.26 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid is sourced from PubChem (CID 174166406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).