[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate

C18H30N4O2 — CID 170167658

IUPAC[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCNc1c(N)cccc1CN1CCC(OC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)21-17(23)24-14-8-10-22(11-9-14)12-13-6-5-7-15(19)16(13)20-4/h5-7,14,20H,8-12,19H2,1-4H3,(H,21,23)
InChIKeyWKMHVGUMOCCCNM-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.80
Rot. Bonds4

About [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 170167658) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID170167658
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCNc1c(N)cccc1CN1CCC(OC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)21-17(23)24-14-8-10-22(11-9-14)12-13-6-5-7-15(19)16(13)20-4/h5-7,14,20H,8-12,19H2,1-4H3,(H,21,23)
InChIKeyWKMHVGUMOCCCNM-UHFFFAOYSA-N
XLogP2.80
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate
CID 44522398
1-(9-Aminononyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 53323772
1-(7-Aminoheptyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 53317170
Biphenyl-2-ylcarbamic Acid Piperidin-4-yl Ester
CID 10851461
1-Propylpiperidin-4-yl biphenyl-2-ylcarbamate
CID 53317169
1-Methylpiperidin-4-yl biphenyl-2-ylcarbamate
CID 53318454
Biphenyl-2-ylcarbamic acid 1-(2-aminoethyl)piperidin-4-yl ester
CID 53319786
1-Butylpiperidin-4-yl biphenyl-2-ylcarbamate
CID 53321084
1-Undecylpiperidin-4-yl biphenyl-2-ylcarbamate
CID 53325043
1-Ethylpiperidin-4-yl biphenyl-2-ylcarbamate
CID 53326338
Ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 704272
1-(11-Aminoundecyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 53319787

Frequently Asked Questions

What is the IUPAC name of [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate (CID 170167658) is [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate is CNc1c(N)cccc1CN1CCC(OC(=O)NC(C)(C)C)CC1.
What is the InChIKey of [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is WKMHVGUMOCCCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)21-17(23)24-14-8-10-22(11-9-14)12-13-6-5-7-15(19)16(13)20-4/h5-7,14,20H,8-12,19H2,1-4H3,(H,21,23).
What are the key properties of [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 334.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-amino-2-(methylamino)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 170167658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).