tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate

C20H25ClN2O2 — CID 171066160

IUPACtert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)25-19(24)23-12-11-22-14-15-9-10-17(18(21)13-15)16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyMXIOHRMDKRWQDL-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate (PubChem CID 171066160) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate
PubChem CID171066160
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Nametert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)25-19(24)23-12-11-22-14-15-9-10-17(18(21)13-15)16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyMXIOHRMDKRWQDL-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134789866
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CID 56686932
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
Methyl 3-[(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)amino]-3-Oxopropanoate
CID 122391189
3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propanamide
CID 126970798
N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]acetamide;hydrochloride
CID 137641347
Methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate;hydrochloride
CID 137641849
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide;hydrochloride
CID 137647515
tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate (CID 171066160) is tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate?
The InChIKey is MXIOHRMDKRWQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-20(2,3)25-19(24)23-12-11-22-14-15-9-10-17(18(21)13-15)16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate has a molecular weight of 360.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 171066160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).