4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol

C13H18N2O — CID 116861434

IUPAC4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
SMILESCc1[nH]c2ccccc2c1C(N)CCCO
InChIInChI=1S/C13H18N2O/c1-9-13(11(14)6-4-8-16)10-5-2-3-7-12(10)15-9/h2-3,5,7,11,15-16H,4,6,8,14H2,1H3
InChIKeyXDIYSPVUXDHEAQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds4

About 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol

4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol (PubChem CID 116861434) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol.

Molecular Properties

Compound Name4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
PubChem CID116861434
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
SMILESCc1[nH]c2ccccc2c1C(N)CCCO
InChIInChI=1S/C13H18N2O/c1-9-13(11(14)6-4-8-16)10-5-2-3-7-12(10)15-9/h2-3,5,7,11,15-16H,4,6,8,14H2,1H3
InChIKeyXDIYSPVUXDHEAQ-UHFFFAOYSA-N
XLogP2.25
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1R)-4-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-amine
CID 171206865
(1S)-3-fluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171226427
5-amino-5-(2,5-dimethyl-1H-indol-3-yl)pentan-1-ol
CID 168664815
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811
(1R)-1-(2-methyl-1H-indol-3-yl)pent-4-en-1-amine
CID 171206860
1-(2-methyl-1H-indol-3-yl)-2-methylsulfanylethanamine
CID 116830290
N'-ethyl-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 116934901
(1R)-3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171206848
3-(dimethylamino)-3-(2-methyl-1H-indol-3-yl)propan-1-ol
CID 116907669
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
1-(2-methyl-1H-indol-3-yl)-2-sulfanylethanol
CID 116830002
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol?
The IUPAC name of 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol (CID 116861434) is 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol.
What is the SMILES notation for 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol?
The canonical SMILES for 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol is Cc1[nH]c2ccccc2c1C(N)CCCO.
What is the InChIKey of 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol?
The InChIKey is XDIYSPVUXDHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-13(11(14)6-4-8-16)10-5-2-3-7-12(10)15-9/h2-3,5,7,11,15-16H,4,6,8,14H2,1H3.
What are the key properties of 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol?
4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol is sourced from PubChem (CID 116861434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).