tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate

C15H21BrN2O3 — CID 165083505

IUPACtert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(OCCCBr)cc1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(19)18-13(17)11-5-7-12(8-6-11)20-10-4-9-16/h5-8H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyMSUPFKSAULNYAP-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate

tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate (PubChem CID 165083505) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
PubChem CID165083505
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nametert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(OCCCBr)cc1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(19)18-13(17)11-5-7-12(8-6-11)20-10-4-9-16/h5-8H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyMSUPFKSAULNYAP-UHFFFAOYSA-N
XLogP3.49
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate
CID 57198393
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate
CID 134558985
tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
CID 44606146
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide
CID 144860221
[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 175277508
ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate
CID 54481576
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate (CID 165083505) is tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)c1ccc(OCCCBr)cc1.
What is the InChIKey of tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate?
The InChIKey is MSUPFKSAULNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(19)18-13(17)11-5-7-12(8-6-11)20-10-4-9-16/h5-8H,4,9-10H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate?
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate has a molecular weight of 357.25 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate is sourced from PubChem (CID 165083505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).