4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline

C16H26N2O — CID 93204540

IUPAC4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)C[C@H]1CCCCO1
InChIInChI=1S/C16H26N2O/c1-13(2)18(12-16-5-3-4-10-19-16)11-14-6-8-15(17)9-7-14/h6-9,13,16H,3-5,10-12,17H2,1-2H3/t16-/m1/s1
InChIKeyKMSRLKVYONMKLC-MRXNPFEDSA-N
MW262.40 g/mol
LogP3.05
Rot. Bonds5

About 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline

4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline (PubChem CID 93204540) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
PubChem CID93204540
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)C[C@H]1CCCCO1
InChIInChI=1S/C16H26N2O/c1-13(2)18(12-16-5-3-4-10-19-16)11-14-6-8-15(17)9-7-14/h6-9,13,16H,3-5,10-12,17H2,1-2H3/t16-/m1/s1
InChIKeyKMSRLKVYONMKLC-MRXNPFEDSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
CID 43591946
4-[[ethyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591939
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-(aminomethyl)-N-(oxan-2-ylmethyl)-N-propan-2-ylaniline
CID 43591835
(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide
CID 97257320
4-amino-N-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119746333
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
2-(4-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430867
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea
CID 97257321

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline (CID 93204540) is 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(N)cc1)C[C@H]1CCCCO1.
What is the InChIKey of 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is KMSRLKVYONMKLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)18(12-16-5-3-4-10-19-16)11-14-6-8-15(17)9-7-14/h6-9,13,16H,3-5,10-12,17H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline?
4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 262.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 93204540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).