tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate

C18H30N2O3 — CID 107239632

IUPACtert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
SMILESCCCCCCNc1ccc(OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-9-12-19-14-10-11-16(22-5)15(13-14)20-17(21)23-18(2,3)4/h10-11,13,19H,6-9,12H2,1-5H3,(H,20,21)
InChIKeyNQQIDDHCVKYCPM-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate

tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate (PubChem CID 107239632) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
PubChem CID107239632
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
SMILESCCCCCCNc1ccc(OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-9-12-19-14-10-11-16(22-5)15(13-14)20-17(21)23-18(2,3)4/h10-11,13,19H,6-9,12H2,1-5H3,(H,20,21)
InChIKeyNQQIDDHCVKYCPM-UHFFFAOYSA-N
XLogP5.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl N-[5-(butylamino)-2-fluorophenyl]carbamate
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tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
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tert-butyl N-[5-(1-aminopropan-2-ylamino)-2-methoxyphenyl]carbamate
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tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
CID 103711004
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
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N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate (CID 107239632) is tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate is CCCCCCNc1ccc(OC)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate?
The InChIKey is NQQIDDHCVKYCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-7-8-9-12-19-14-10-11-16(22-5)15(13-14)20-17(21)23-18(2,3)4/h10-11,13,19H,6-9,12H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate?
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate is sourced from PubChem (CID 107239632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).