2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate

C19H32Br2N2O2 — CID 157357719

IUPAC2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN.Cc1cc(C)c(CBr)c(C)c1CBr
InChIInChI=1S/C11H14Br2.C8H18N2O2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12;1-8(2,3)12-7(11)10-6-4-5-9/h4H,5-6H2,1-3H3;4-6,9H2,1-3H3,(H,10,11)
InChIKeyBIHAWGLKFCOUAA-UHFFFAOYSA-N
MW480.29 g/mol
LogP5.26
Rot. Bonds5

About 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate

2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate (PubChem CID 157357719) has the molecular formula C19H32Br2N2O2 and a molecular weight of 480.29 g/mol. Its IUPAC name is 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate.

Molecular Properties

Compound Name2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate
PubChem CID157357719
Molecular FormulaC19H32Br2N2O2
Molecular Weight480.29 g/mol
Exact Mass478.08
IUPAC Name2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN.Cc1cc(C)c(CBr)c(C)c1CBr
InChIInChI=1S/C11H14Br2.C8H18N2O2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12;1-8(2,3)12-7(11)10-6-4-5-9/h4H,5-6H2,1-3H3;4-6,9H2,1-3H3,(H,10,11)
InChIKeyBIHAWGLKFCOUAA-UHFFFAOYSA-N
XLogP5.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.29
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
CID 157413343
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
CID 10132211
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
(2,4,6-trimethylphenyl) N-(3-aminopropyl)carbamate
CID 116819193
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate?
The IUPAC name of 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate (CID 157357719) is 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate.
What is the SMILES notation for 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate?
The canonical SMILES for 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate is CC(C)(C)OC(=O)NCCCN.Cc1cc(C)c(CBr)c(C)c1CBr.
What is the InChIKey of 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate?
The InChIKey is BIHAWGLKFCOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2.C8H18N2O2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12;1-8(2,3)12-7(11)10-6-4-5-9/h4H,5-6H2,1-3H3;4-6,9H2,1-3H3,(H,10,11).
What are the key properties of 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate?
2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate has a molecular weight of 480.29 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate is sourced from PubChem (CID 157357719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).