(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine

C17H25NO3 — CID 164634101

IUPAC(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine
SMILESCc1cc(C2OCCO2)c(C)cc1CN[C@@]1(C)CCOC1
InChIInChI=1S/C17H25NO3/c1-12-9-15(16-20-6-7-21-16)13(2)8-14(12)10-18-17(3)4-5-19-11-17/h8-9,16,18H,4-7,10-11H2,1-3H3/t17-/m0/s1
InChIKeyZYLQJWCKZJWKLF-KRWDZBQOSA-N
MW291.39 g/mol
LogP2.62
Rot. Bonds4

About (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine

(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine (PubChem CID 164634101) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine
PubChem CID164634101
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine
SMILESCc1cc(C2OCCO2)c(C)cc1CN[C@@]1(C)CCOC1
InChIInChI=1S/C17H25NO3/c1-12-9-15(16-20-6-7-21-16)13(2)8-14(12)10-18-17(3)4-5-19-11-17/h8-9,16,18H,4-7,10-11H2,1-3H3/t17-/m0/s1
InChIKeyZYLQJWCKZJWKLF-KRWDZBQOSA-N
XLogP2.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine?
The IUPAC name of (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine (CID 164634101) is (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine.
What is the SMILES notation for (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine?
The canonical SMILES for (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine is Cc1cc(C2OCCO2)c(C)cc1CN[C@@]1(C)CCOC1.
What is the InChIKey of (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine?
The InChIKey is ZYLQJWCKZJWKLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-15(16-20-6-7-21-16)13(2)8-14(12)10-18-17(3)4-5-19-11-17/h8-9,16,18H,4-7,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine?
(3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine has a molecular weight of 291.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-3-methyloxolan-3-amine is sourced from PubChem (CID 164634101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).