N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline

C19H22N4O2 — CID 10569015

IUPACN-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline
SMILESCc1cccc(NC([C@H]2COC(C)(C)O2)n2nnc3ccccc32)c1
InChIInChI=1S/C19H22N4O2/c1-13-7-6-8-14(11-13)20-18(17-12-24-19(2,3)25-17)23-16-10-5-4-9-15(16)21-22-23/h4-11,17-18,20H,12H2,1-3H3/t17-,18?/m1/s1
InChIKeyYSTIJHCPZJGQLB-QNSVNVJESA-N
MW338.41 g/mol
LogP3.50
Rot. Bonds4

About N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline

N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline (PubChem CID 10569015) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline
PubChem CID10569015
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline
SMILESCc1cccc(NC([C@H]2COC(C)(C)O2)n2nnc3ccccc32)c1
InChIInChI=1S/C19H22N4O2/c1-13-7-6-8-14(11-13)20-18(17-12-24-19(2,3)25-17)23-16-10-5-4-9-15(16)21-22-23/h4-11,17-18,20H,12H2,1-3H3/t17-,18?/m1/s1
InChIKeyYSTIJHCPZJGQLB-QNSVNVJESA-N
XLogP3.50
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline?
The IUPAC name of N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline (CID 10569015) is N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline.
What is the SMILES notation for N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline?
The canonical SMILES for N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline is Cc1cccc(NC([C@H]2COC(C)(C)O2)n2nnc3ccccc32)c1.
What is the InChIKey of N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline?
The InChIKey is YSTIJHCPZJGQLB-QNSVNVJESA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-7-6-8-14(11-13)20-18(17-12-24-19(2,3)25-17)23-16-10-5-4-9-15(16)21-22-23/h4-11,17-18,20H,12H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline?
N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline has a molecular weight of 338.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylaniline is sourced from PubChem (CID 10569015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).